methyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate

C29H26N2O5 — CID 2927016

IUPACmethyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1
InChIInChI=1S/C29H26N2O5/c1-35-29(34)19-12-8-17(9-13-19)27-26-22(15-20(16-24(26)32)25-7-4-14-36-25)30-21-5-2-3-6-23(21)31(27)28(33)18-10-11-18/h2-9,12-14,18,20,27,30H,10-11,15-16H2,1H3
InChIKeyIHEAMWFNSHEPHK-UHFFFAOYSA-N
MW482.54 g/mol
LogP5.38
Rot. Bonds4

About methyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate

methyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate (PubChem CID 2927016) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is methyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
PubChem CID2927016
Molecular FormulaC29H26N2O5
Molecular Weight482.54 g/mol
Exact Mass482.18
IUPAC Namemethyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1
InChIInChI=1S/C29H26N2O5/c1-35-29(34)19-12-8-17(9-13-19)27-26-22(15-20(16-24(26)32)25-7-4-14-36-25)30-21-5-2-3-6-23(21)31(27)28(33)18-10-11-18/h2-9,12-14,18,20,27,30H,10-11,15-16H2,1H3
InChIKeyIHEAMWFNSHEPHK-UHFFFAOYSA-N
XLogP5.38
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxycarbonylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1427416
(6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1213248
(6S,9R)-5-acetyl-9-(furan-2-yl)-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1128128
(6R,9R)-5-benzoyl-9-(furan-2-yl)-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011770
(6R,9R)-5-acetyl-6-(4-chlorophenyl)-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080921
(6R,9S)-9-(furan-2-yl)-7-oxo-N,6-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990512
(6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1043865
(6R,9S)-6,9-bis(furan-2-yl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990597
4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 92733058
5-(4-chlorobenzoyl)-9-(furan-2-yl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 17221006
(6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011624
5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4181022

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?
The IUPAC name of methyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate (CID 2927016) is methyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?
The canonical SMILES for methyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate is COC(=O)c1ccc(C2C3=C(CC(c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1.
What is the InChIKey of methyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?
The InChIKey is IHEAMWFNSHEPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O5/c1-35-29(34)19-12-8-17(9-13-19)27-26-22(15-20(16-24(26)32)25-7-4-14-36-25)30-21-5-2-3-6-23(21)31(27)28(33)18-10-11-18/h2-9,12-14,18,20,27,30H,10-11,15-16H2,1H3.
What are the key properties of methyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?
methyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate has a molecular weight of 482.54 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate is sourced from PubChem (CID 2927016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).