(6R)-6-(4-tert-butylphenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C33H34N2O3 — CID 41000522

IUPAC(6R)-6-(4-tert-butylphenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@H]1OC(=O)c3ccccc31)[C@@H]2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H34N2O3/c1-32(2,3)21-16-14-20(15-17-21)29-28-25(18-33(4,5)19-27(28)36)34-24-12-8-9-13-26(24)35(29)30-22-10-6-7-11-23(22)31(37)38-30/h6-17,29-30,34H,18-19H2,1-5H3/t29-,30+/m1/s1
InChIKeyNAVOUIBTHXWYGQ-IHLOFXLRSA-N
MW506.65 g/mol
LogP7.47
Rot. Bonds2

About (6R)-6-(4-tert-butylphenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6R)-6-(4-tert-butylphenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 41000522) has the molecular formula C33H34N2O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is (6R)-6-(4-tert-butylphenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R)-6-(4-tert-butylphenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID41000522
Molecular FormulaC33H34N2O3
Molecular Weight506.65 g/mol
Exact Mass506.26
IUPAC Name(6R)-6-(4-tert-butylphenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@H]1OC(=O)c3ccccc31)[C@@H]2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H34N2O3/c1-32(2,3)21-16-14-20(15-17-21)29-28-25(18-33(4,5)19-27(28)36)34-24-12-8-9-13-26(24)35(29)30-22-10-6-7-11-23(22)31(37)38-30/h6-17,29-30,34H,18-19H2,1-5H3/t29-,30+/m1/s1
InChIKeyNAVOUIBTHXWYGQ-IHLOFXLRSA-N
XLogP7.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R)-6-(4-tert-butylphenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S)-6-(4-chlorophenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41000549
2-[6-(4-tert-butylphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 19055167
6-(4-tert-butylphenyl)-5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055201
(6R)-6-(4-fluorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357333
(6S)-6-(4-fluorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357335
5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857024
(6S)-5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019647
5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055207
(6S)-9,9-dimethyl-6-phenyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 92733000
9,9-dimethyl-5-(2-methylpropanoyl)-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 16645919
[4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 7710701
(6S)-6-(4-fluorophenyl)-N,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732890

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-tert-butylphenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R)-6-(4-tert-butylphenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 41000522) is (6R)-6-(4-tert-butylphenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R)-6-(4-tert-butylphenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R)-6-(4-tert-butylphenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@H]1OC(=O)c3ccccc31)[C@@H]2c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (6R)-6-(4-tert-butylphenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is NAVOUIBTHXWYGQ-IHLOFXLRSA-N. The full InChI is InChI=1S/C33H34N2O3/c1-32(2,3)21-16-14-20(15-17-21)29-28-25(18-33(4,5)19-27(28)36)34-24-12-8-9-13-26(24)35(29)30-22-10-6-7-11-23(22)31(37)38-30/h6-17,29-30,34H,18-19H2,1-5H3/t29-,30+/m1/s1.
What are the key properties of (6R)-6-(4-tert-butylphenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R)-6-(4-tert-butylphenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 506.65 g/mol, XLogP of 7.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-tert-butylphenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41000522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).