13-(3-methylbutan-2-yl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone

C19H16N2O4 — CID 68800487

IUPAC13-(3-methylbutan-2-yl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone
SMILESCC(C)C(C)c1cc2c(=O)[nH]c(=O)c1c1c3ccc(c(=O)[nH]c3=O)c21
InChIInChI=1S/C19H16N2O4/c1-7(2)8(3)11-6-12-13-9-4-5-10(17(23)20-16(9)22)14(13)15(11)19(25)21-18(12)24/h4-8H,1-3H3,(H,20,22,23)(H,21,24,25)
InChIKeyDDRWSSHNQJIKDU-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.88
Rot. Bonds2

About 13-(3-methylbutan-2-yl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone

13-(3-methylbutan-2-yl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone (PubChem CID 68800487) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 13-(3-methylbutan-2-yl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone.

Molecular Properties

Compound Name13-(3-methylbutan-2-yl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone
PubChem CID68800487
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name13-(3-methylbutan-2-yl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone
SMILESCC(C)C(C)c1cc2c(=O)[nH]c(=O)c1c1c3ccc(c(=O)[nH]c3=O)c21
InChIInChI=1S/C19H16N2O4/c1-7(2)8(3)11-6-12-13-9-4-5-10(17(23)20-16(9)22)14(13)15(11)19(25)21-18(12)24/h4-8H,1-3H3,(H,20,22,23)(H,21,24,25)
InChIKeyDDRWSSHNQJIKDU-UHFFFAOYSA-N
XLogP1.88
TPSA99.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 13-(3-methylbutan-2-yl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(3-methylbutan-2-yl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone?
The IUPAC name of 13-(3-methylbutan-2-yl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone (CID 68800487) is 13-(3-methylbutan-2-yl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone.
What is the SMILES notation for 13-(3-methylbutan-2-yl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone?
The canonical SMILES for 13-(3-methylbutan-2-yl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone is CC(C)C(C)c1cc2c(=O)[nH]c(=O)c1c1c3ccc(c(=O)[nH]c3=O)c21.
What is the InChIKey of 13-(3-methylbutan-2-yl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone?
The InChIKey is DDRWSSHNQJIKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-7(2)8(3)11-6-12-13-9-4-5-10(17(23)20-16(9)22)14(13)15(11)19(25)21-18(12)24/h4-8H,1-3H3,(H,20,22,23)(H,21,24,25).
What are the key properties of 13-(3-methylbutan-2-yl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone?
13-(3-methylbutan-2-yl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone has a molecular weight of 336.35 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-methylbutan-2-yl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone is sourced from PubChem (CID 68800487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).