6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;5-propan-2-yl-1H-indazole

C59H71Cl7N8O — CID 161113642

IUPAC6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;5-propan-2-yl-1H-indazole
SMILESCC(C)c1cc(N)nc(Cl)c1Cl.CC(C)c1cc2c(cc1Cl)NCCO2.CC(C)c1ccc2[nH]ncc2c1.CC(C)c1cccc(Cl)c1Cl.CC(C)c1ccnc(Cl)c1Cl.Cc1c(C(C)C)cc2cncnc2c1C
InChIInChI=1S/C13H16N2.C11H14ClNO.C10H12N2.C9H10Cl2.C8H10Cl2N2.C8H9Cl2N/c1-8(2)12-5-11-6-14-7-15-13(11)10(4)9(12)3;1-7(2)8-5-11-10(6-9(8)12)13-3-4-14-11;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-6(2)7-4-3-5-8(10)9(7)11;1-4(2)5-3-6(11)12-8(10)7(5)9;1-5(2)6-3-4-11-8(10)7(6)9/h5-8H,1-4H3;5-7,13H,3-4H2,1-2H3;3-7H,1-2H3,(H,11,12);3-6H,1-2H3;3-4H,1-2H3,(H2,11,12);3-5H,1-2H3
InChIKeyUKAILWKSCUVYPN-UHFFFAOYSA-N
MW1156.44 g/mol
LogP20.05
Rot. Bonds6

About 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;5-propan-2-yl-1H-indazole

6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;5-propan-2-yl-1H-indazole (PubChem CID 161113642) has the molecular formula C59H71Cl7N8O and a molecular weight of 1156.44 g/mol. Its IUPAC name is 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;5-propan-2-yl-1H-indazole.

Molecular Properties

Compound Name6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;5-propan-2-yl-1H-indazole
PubChem CID161113642
Molecular FormulaC59H71Cl7N8O
Molecular Weight1156.44 g/mol
Exact Mass1152.36
IUPAC Name6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;5-propan-2-yl-1H-indazole
SMILESCC(C)c1cc(N)nc(Cl)c1Cl.CC(C)c1cc2c(cc1Cl)NCCO2.CC(C)c1ccc2[nH]ncc2c1.CC(C)c1cccc(Cl)c1Cl.CC(C)c1ccnc(Cl)c1Cl.Cc1c(C(C)C)cc2cncnc2c1C
InChIInChI=1S/C13H16N2.C11H14ClNO.C10H12N2.C9H10Cl2.C8H10Cl2N2.C8H9Cl2N/c1-8(2)12-5-11-6-14-7-15-13(11)10(4)9(12)3;1-7(2)8-5-11-10(6-9(8)12)13-3-4-14-11;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-6(2)7-4-3-5-8(10)9(7)11;1-4(2)5-3-6(11)12-8(10)7(5)9;1-5(2)6-3-4-11-8(10)7(6)9/h5-8H,1-4H3;5-7,13H,3-4H2,1-2H3;3-7H,1-2H3,(H,11,12);3-6H,1-2H3;3-4H,1-2H3,(H2,11,12);3-5H,1-2H3
InChIKeyUKAILWKSCUVYPN-UHFFFAOYSA-N
XLogP20.05
TPSA127.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001156.44
LogP ≤ 520.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;5-propan-2-yl-1H-indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;5-propan-2-yl-1H-indazole?
The IUPAC name of 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;5-propan-2-yl-1H-indazole (CID 161113642) is 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;5-propan-2-yl-1H-indazole.
What is the SMILES notation for 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;5-propan-2-yl-1H-indazole?
The canonical SMILES for 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;5-propan-2-yl-1H-indazole is CC(C)c1cc(N)nc(Cl)c1Cl.CC(C)c1cc2c(cc1Cl)NCCO2.CC(C)c1ccc2[nH]ncc2c1.CC(C)c1cccc(Cl)c1Cl.CC(C)c1ccnc(Cl)c1Cl.Cc1c(C(C)C)cc2cncnc2c1C.
What is the InChIKey of 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;5-propan-2-yl-1H-indazole?
The InChIKey is UKAILWKSCUVYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2.C11H14ClNO.C10H12N2.C9H10Cl2.C8H10Cl2N2.C8H9Cl2N/c1-8(2)12-5-11-6-14-7-15-13(11)10(4)9(12)3;1-7(2)8-5-11-10(6-9(8)12)13-3-4-14-11;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-6(2)7-4-3-5-8(10)9(7)11;1-4(2)5-3-6(11)12-8(10)7(5)9;1-5(2)6-3-4-11-8(10)7(6)9/h5-8H,1-4H3;5-7,13H,3-4H2,1-2H3;3-7H,1-2H3,(H,11,12);3-6H,1-2H3;3-4H,1-2H3,(H2,11,12);3-5H,1-2H3.
What are the key properties of 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;5-propan-2-yl-1H-indazole?
6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;5-propan-2-yl-1H-indazole has a molecular weight of 1156.44 g/mol, XLogP of 20.05, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;5-propan-2-yl-1H-indazole is sourced from PubChem (CID 161113642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).