8-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butylindene-1,3-dione;7-tert-butyl-3-methylidene-4H-chromene;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;6-tert-butyl-2-methylidene-1,3-dihydroindole;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline

C164H201N11O14 — CID 157376187

IUPAC8-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butylindene-1,3-dione;7-tert-butyl-3-methylidene-4H-chromene;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;6-tert-butyl-2-methylidene-1,3-dihydroindole;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline
SMILESC=C1CCc2cc(C(C)(C)C)ccc2C1.C=C1CNc2cc(C(C)(C)C)ccc2O1.C=C1COc2cc(C(C)(C)C)ccc2C1.C=C1Cc2ccc(C(C)(C)C)cc2N1.C=CCN1C(=O)c2ccc(C(C)(C)C)cc2C1=O.CC(C)(C)c1ccc2c(c1)C(=O)CC2=O.CC(C)(C)c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O.CC(C)(C)c1ccc2c(c1)NCCC2.CC(C)(C)c1ccc2cc[nH]c2n1.CC(C)(C)c1cccc2c1OCC(=O)N2.CCCN1C(=O)c2ccc(C(C)(C)C)cc2C1=O.CN1C(=O)c2ccc(C(C)(C)C)cc2C1=O
InChIInChI=1S/C17H16N2O2.C15H19NO2.C15H17NO2.C15H20.C14H18O.C13H15NO2.C13H17NO.C13H17N.C13H19N.C13H14O2.C12H15NO2.C11H14N2/c1-17(2,3)11-7-8-12-13(10-11)16(21)19(15(12)20)14-6-4-5-9-18-14;2*1-5-8-16-13(17)11-7-6-10(15(2,3)4)9-12(11)14(16)18;1-11-5-6-13-10-14(15(2,3)4)8-7-12(13)9-11;1-10-7-11-5-6-12(14(2,3)4)8-13(11)15-9-10;1-13(2,3)8-5-6-9-10(7-8)12(16)14(4)11(9)15;1-9-8-14-11-7-10(13(2,3)4)5-6-12(11)15-9;1-9-7-10-5-6-11(13(2,3)4)8-12(10)14-9;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-13(2,3)8-4-5-9-10(6-8)12(15)7-11(9)14;1-12(2,3)8-5-4-6-9-11(8)15-7-10(14)13-9;1-11(2,3)9-5-4-8-6-7-12-10(8)13-9/h4-10H,1-3H3;6-7,9H,5,8H2,1-4H3;5-7,9H,1,8H2,2-4H3;7-8,10H,1,5-6,9H2,2-4H3;5-6,8H,1,7,9H2,2-4H3;5-7H,1-4H3;5-7,14H,1,8H2,2-4H3;5-6,8,14H,1,7H2,2-4H3;6-7,9,14H,4-5,8H2,1-3H3;4-6H,7H2,1-3H3;4-6H,7H2,1-3H3,(H,13,14);4-7H,1-3H3,(H,12,13)
InChIKeyBKIVIDRIVQPSPS-UHFFFAOYSA-N
MW2550.47 g/mol
LogP36.69
Rot. Bonds5

About 8-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butylindene-1,3-dione;7-tert-butyl-3-methylidene-4H-chromene;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;6-tert-butyl-2-methylidene-1,3-dihydroindole;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline

8-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butylindene-1,3-dione;7-tert-butyl-3-methylidene-4H-chromene;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;6-tert-butyl-2-methylidene-1,3-dihydroindole;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline (PubChem CID 157376187) has the molecular formula C164H201N11O14 and a molecular weight of 2550.47 g/mol. Its IUPAC name is 8-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butylindene-1,3-dione;7-tert-butyl-3-methylidene-4H-chromene;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;6-tert-butyl-2-methylidene-1,3-dihydroindole;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name8-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butylindene-1,3-dione;7-tert-butyl-3-methylidene-4H-chromene;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;6-tert-butyl-2-methylidene-1,3-dihydroindole;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline
PubChem CID157376187
Molecular FormulaC164H201N11O14
Molecular Weight2550.47 g/mol
Exact Mass2548.54
IUPAC Name8-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butylindene-1,3-dione;7-tert-butyl-3-methylidene-4H-chromene;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;6-tert-butyl-2-methylidene-1,3-dihydroindole;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline
SMILESC=C1CCc2cc(C(C)(C)C)ccc2C1.C=C1CNc2cc(C(C)(C)C)ccc2O1.C=C1COc2cc(C(C)(C)C)ccc2C1.C=C1Cc2ccc(C(C)(C)C)cc2N1.C=CCN1C(=O)c2ccc(C(C)(C)C)cc2C1=O.CC(C)(C)c1ccc2c(c1)C(=O)CC2=O.CC(C)(C)c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O.CC(C)(C)c1ccc2c(c1)NCCC2.CC(C)(C)c1ccc2cc[nH]c2n1.CC(C)(C)c1cccc2c1OCC(=O)N2.CCCN1C(=O)c2ccc(C(C)(C)C)cc2C1=O.CN1C(=O)c2ccc(C(C)(C)C)cc2C1=O
InChIInChI=1S/C17H16N2O2.C15H19NO2.C15H17NO2.C15H20.C14H18O.C13H15NO2.C13H17NO.C13H17N.C13H19N.C13H14O2.C12H15NO2.C11H14N2/c1-17(2,3)11-7-8-12-13(10-11)16(21)19(15(12)20)14-6-4-5-9-18-14;2*1-5-8-16-13(17)11-7-6-10(15(2,3)4)9-12(11)14(16)18;1-11-5-6-13-10-14(15(2,3)4)8-7-12(13)9-11;1-10-7-11-5-6-12(14(2,3)4)8-13(11)15-9-10;1-13(2,3)8-5-6-9-10(7-8)12(16)14(4)11(9)15;1-9-8-14-11-7-10(13(2,3)4)5-6-12(11)15-9;1-9-7-10-5-6-11(13(2,3)4)8-12(10)14-9;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-13(2,3)8-4-5-9-10(6-8)12(15)7-11(9)14;1-12(2,3)8-5-4-6-9-11(8)15-7-10(14)13-9;1-11(2,3)9-5-4-8-6-7-12-10(8)13-9/h4-10H,1-3H3;6-7,9H,5,8H2,1-4H3;5-7,9H,1,8H2,2-4H3;7-8,10H,1,5-6,9H2,2-4H3;5-6,8H,1,7,9H2,2-4H3;5-7H,1-4H3;5-7,14H,1,8H2,2-4H3;5-6,8,14H,1,7H2,2-4H3;6-7,9,14H,4-5,8H2,1-3H3;4-6H,7H2,1-3H3;4-6H,7H2,1-3H3,(H,13,14);4-7H,1-3H3,(H,12,13)
InChIKeyBKIVIDRIVQPSPS-UHFFFAOYSA-N
XLogP36.69
TPSA318.11 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds5
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002550.47
LogP ≤ 536.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 8-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butylindene-1,3-dione;7-tert-butyl-3-methylidene-4H-chromene;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;6-tert-butyl-2-methylidene-1,3-dihydroindole;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butylindene-1,3-dione;7-tert-butyl-3-methylidene-4H-chromene;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;6-tert-butyl-2-methylidene-1,3-dihydroindole;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 8-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butylindene-1,3-dione;7-tert-butyl-3-methylidene-4H-chromene;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;6-tert-butyl-2-methylidene-1,3-dihydroindole;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline (CID 157376187) is 8-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butylindene-1,3-dione;7-tert-butyl-3-methylidene-4H-chromene;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;6-tert-butyl-2-methylidene-1,3-dihydroindole;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 8-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butylindene-1,3-dione;7-tert-butyl-3-methylidene-4H-chromene;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;6-tert-butyl-2-methylidene-1,3-dihydroindole;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 8-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butylindene-1,3-dione;7-tert-butyl-3-methylidene-4H-chromene;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;6-tert-butyl-2-methylidene-1,3-dihydroindole;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline is C=C1CCc2cc(C(C)(C)C)ccc2C1.C=C1CNc2cc(C(C)(C)C)ccc2O1.C=C1COc2cc(C(C)(C)C)ccc2C1.C=C1Cc2ccc(C(C)(C)C)cc2N1.C=CCN1C(=O)c2ccc(C(C)(C)C)cc2C1=O.CC(C)(C)c1ccc2c(c1)C(=O)CC2=O.CC(C)(C)c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O.CC(C)(C)c1ccc2c(c1)NCCC2.CC(C)(C)c1ccc2cc[nH]c2n1.CC(C)(C)c1cccc2c1OCC(=O)N2.CCCN1C(=O)c2ccc(C(C)(C)C)cc2C1=O.CN1C(=O)c2ccc(C(C)(C)C)cc2C1=O.
What is the InChIKey of 8-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butylindene-1,3-dione;7-tert-butyl-3-methylidene-4H-chromene;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;6-tert-butyl-2-methylidene-1,3-dihydroindole;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline?
The InChIKey is BKIVIDRIVQPSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2.C15H19NO2.C15H17NO2.C15H20.C14H18O.C13H15NO2.C13H17NO.C13H17N.C13H19N.C13H14O2.C12H15NO2.C11H14N2/c1-17(2,3)11-7-8-12-13(10-11)16(21)19(15(12)20)14-6-4-5-9-18-14;2*1-5-8-16-13(17)11-7-6-10(15(2,3)4)9-12(11)14(16)18;1-11-5-6-13-10-14(15(2,3)4)8-7-12(13)9-11;1-10-7-11-5-6-12(14(2,3)4)8-13(11)15-9-10;1-13(2,3)8-5-6-9-10(7-8)12(16)14(4)11(9)15;1-9-8-14-11-7-10(13(2,3)4)5-6-12(11)15-9;1-9-7-10-5-6-11(13(2,3)4)8-12(10)14-9;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-13(2,3)8-4-5-9-10(6-8)12(15)7-11(9)14;1-12(2,3)8-5-4-6-9-11(8)15-7-10(14)13-9;1-11(2,3)9-5-4-8-6-7-12-10(8)13-9/h4-10H,1-3H3;6-7,9H,5,8H2,1-4H3;5-7,9H,1,8H2,2-4H3;7-8,10H,1,5-6,9H2,2-4H3;5-6,8H,1,7,9H2,2-4H3;5-7H,1-4H3;5-7,14H,1,8H2,2-4H3;5-6,8,14H,1,7H2,2-4H3;6-7,9,14H,4-5,8H2,1-3H3;4-6H,7H2,1-3H3;4-6H,7H2,1-3H3,(H,13,14);4-7H,1-3H3,(H,12,13).
What are the key properties of 8-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butylindene-1,3-dione;7-tert-butyl-3-methylidene-4H-chromene;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;6-tert-butyl-2-methylidene-1,3-dihydroindole;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline?
8-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butylindene-1,3-dione;7-tert-butyl-3-methylidene-4H-chromene;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;6-tert-butyl-2-methylidene-1,3-dihydroindole;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline has a molecular weight of 2550.47 g/mol, XLogP of 36.69, 5 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butylindene-1,3-dione;7-tert-butyl-3-methylidene-4H-chromene;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;6-tert-butyl-2-methylidene-1,3-dihydroindole;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 157376187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).