3-[5-[(6R)-9,9-dimethyl-7-oxo-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]furan-2-yl]benzoic acid

C29H28N2O5 — CID 1012046

IUPAC3-[5-[(6R)-9,9-dimethyl-7-oxo-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]furan-2-yl]benzoic acid
SMILESCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C29H28N2O5/c1-4-25(33)31-21-11-6-5-10-19(21)30-20-15-29(2,3)16-22(32)26(20)27(31)24-13-12-23(36-24)17-8-7-9-18(14-17)28(34)35/h5-14,27,30H,4,15-16H2,1-3H3,(H,34,35)/t27-/m0/s1
InChIKeyHSLLPSOCYMZCNM-MHZLTWQESA-N
MW484.55 g/mol
LogP6.20
Rot. Bonds4

About 3-[5-[(6R)-9,9-dimethyl-7-oxo-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]furan-2-yl]benzoic acid

3-[5-[(6R)-9,9-dimethyl-7-oxo-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]furan-2-yl]benzoic acid (PubChem CID 1012046) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 3-[5-[(6R)-9,9-dimethyl-7-oxo-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(6R)-9,9-dimethyl-7-oxo-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]furan-2-yl]benzoic acid
PubChem CID1012046
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name3-[5-[(6R)-9,9-dimethyl-7-oxo-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]furan-2-yl]benzoic acid
SMILESCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C29H28N2O5/c1-4-25(33)31-21-11-6-5-10-19(21)30-20-15-29(2,3)16-22(32)26(20)27(31)24-13-12-23(36-24)17-8-7-9-18(14-17)28(34)35/h5-14,27,30H,4,15-16H2,1-3H3,(H,34,35)/t27-/m0/s1
InChIKeyHSLLPSOCYMZCNM-MHZLTWQESA-N
XLogP6.20
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[5-[(6R)-9,9-dimethyl-7-oxo-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]furan-2-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(6S)-9,9-dimethyl-6-[5-(3-nitrophenyl)furan-2-yl]-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1008945
(6S)-9,9-dimethyl-6-phenyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 92733000
5-benzoyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2864905
6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2861145
(6R)-6-(1H-indol-3-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1143906
(6S)-9,9-dimethyl-6-(3-nitrophenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1220801
9,9-dimethyl-5-propanoyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2870726
6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3522063
(6R)-9,9-dimethyl-5-propanoyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1117894
6-[4-(diethylamino)phenyl]-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2870671
(6S)-9,9-dimethyl-5-propanoyl-6-pyridin-3-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1117907
(6S)-6-(3-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41033455

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(6R)-9,9-dimethyl-7-oxo-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(6R)-9,9-dimethyl-7-oxo-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]furan-2-yl]benzoic acid (CID 1012046) is 3-[5-[(6R)-9,9-dimethyl-7-oxo-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(6R)-9,9-dimethyl-7-oxo-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(6R)-9,9-dimethyl-7-oxo-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]furan-2-yl]benzoic acid is CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-[(6R)-9,9-dimethyl-7-oxo-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]furan-2-yl]benzoic acid?
The InChIKey is HSLLPSOCYMZCNM-MHZLTWQESA-N. The full InChI is InChI=1S/C29H28N2O5/c1-4-25(33)31-21-11-6-5-10-19(21)30-20-15-29(2,3)16-22(32)26(20)27(31)24-13-12-23(36-24)17-8-7-9-18(14-17)28(34)35/h5-14,27,30H,4,15-16H2,1-3H3,(H,34,35)/t27-/m0/s1.
What are the key properties of 3-[5-[(6R)-9,9-dimethyl-7-oxo-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]furan-2-yl]benzoic acid?
3-[5-[(6R)-9,9-dimethyl-7-oxo-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]furan-2-yl]benzoic acid has a molecular weight of 484.55 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(6R)-9,9-dimethyl-7-oxo-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1012046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).