9-(4-methoxyphenyl)-6-[4-(2,4,5-trimethylheptan-2-yl)phenyl]-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C36H44N2O2 — CID 123426191

IUPAC9-(4-methoxyphenyl)-6-[4-(2,4,5-trimethylheptan-2-yl)phenyl]-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCC(C)C(C)CC(C)(C)c1ccc(C2Nc3ccccc3N=C3CC(c4ccc(OC)cc4)CC(=O)C32)cc1
InChIInChI=1S/C36H44N2O2/c1-7-23(2)24(3)22-36(4,5)28-16-12-26(13-17-28)35-34-32(37-30-10-8-9-11-31(30)38-35)20-27(21-33(34)39)25-14-18-29(40-6)19-15-25/h8-19,23-24,27,34-35,38H,7,20-22H2,1-6H3
InChIKeyNJLATJMUKZZSHJ-UHFFFAOYSA-N
MW536.76 g/mol
LogP9.05
Rot. Bonds8

About 9-(4-methoxyphenyl)-6-[4-(2,4,5-trimethylheptan-2-yl)phenyl]-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(4-methoxyphenyl)-6-[4-(2,4,5-trimethylheptan-2-yl)phenyl]-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 123426191) has the molecular formula C36H44N2O2 and a molecular weight of 536.76 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-6-[4-(2,4,5-trimethylheptan-2-yl)phenyl]-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-methoxyphenyl)-6-[4-(2,4,5-trimethylheptan-2-yl)phenyl]-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID123426191
Molecular FormulaC36H44N2O2
Molecular Weight536.76 g/mol
Exact Mass536.34
IUPAC Name9-(4-methoxyphenyl)-6-[4-(2,4,5-trimethylheptan-2-yl)phenyl]-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCC(C)C(C)CC(C)(C)c1ccc(C2Nc3ccccc3N=C3CC(c4ccc(OC)cc4)CC(=O)C32)cc1
InChIInChI=1S/C36H44N2O2/c1-7-23(2)24(3)22-36(4,5)28-16-12-26(13-17-28)35-34-32(37-30-10-8-9-11-31(30)38-35)20-27(21-33(34)39)25-14-18-29(40-6)19-15-25/h8-19,23-24,27,34-35,38H,7,20-22H2,1-6H3
InChIKeyNJLATJMUKZZSHJ-UHFFFAOYSA-N
XLogP9.05
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-(4-methoxyphenyl)-6-[4-(2,4,5-trimethylheptan-2-yl)phenyl]-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenyl)-6-[4-(2,4,5-trimethylheptan-2-yl)phenyl]-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-methoxyphenyl)-6-[4-(2,4,5-trimethylheptan-2-yl)phenyl]-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 123426191) is 9-(4-methoxyphenyl)-6-[4-(2,4,5-trimethylheptan-2-yl)phenyl]-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-methoxyphenyl)-6-[4-(2,4,5-trimethylheptan-2-yl)phenyl]-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-methoxyphenyl)-6-[4-(2,4,5-trimethylheptan-2-yl)phenyl]-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCC(C)C(C)CC(C)(C)c1ccc(C2Nc3ccccc3N=C3CC(c4ccc(OC)cc4)CC(=O)C32)cc1.
What is the InChIKey of 9-(4-methoxyphenyl)-6-[4-(2,4,5-trimethylheptan-2-yl)phenyl]-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is NJLATJMUKZZSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O2/c1-7-23(2)24(3)22-36(4,5)28-16-12-26(13-17-28)35-34-32(37-30-10-8-9-11-31(30)38-35)20-27(21-33(34)39)25-14-18-29(40-6)19-15-25/h8-19,23-24,27,34-35,38H,7,20-22H2,1-6H3.
What are the key properties of 9-(4-methoxyphenyl)-6-[4-(2,4,5-trimethylheptan-2-yl)phenyl]-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(4-methoxyphenyl)-6-[4-(2,4,5-trimethylheptan-2-yl)phenyl]-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 536.76 g/mol, XLogP of 9.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxyphenyl)-6-[4-(2,4,5-trimethylheptan-2-yl)phenyl]-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 123426191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).