(6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C33H30N2O6 — CID 1427613

IUPAC(6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C33H30N2O6/c1-38-28-18-22(19-29(39-2)32(28)40-3)31-30-24(16-21(17-26(30)36)27-14-9-15-41-27)34-23-12-7-8-13-25(23)35(31)33(37)20-10-5-4-6-11-20/h4-15,18-19,21,31,34H,16-17H2,1-3H3/t21-,31-/m0/s1
InChIKeyLWEDEMYOOUAYRQ-BGOLNKOXSA-N
MW550.61 g/mol
LogP6.52
Rot. Bonds6

About (6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1427613) has the molecular formula C33H30N2O6 and a molecular weight of 550.61 g/mol. Its IUPAC name is (6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1427613
Molecular FormulaC33H30N2O6
Molecular Weight550.61 g/mol
Exact Mass550.21
IUPAC Name(6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C33H30N2O6/c1-38-28-18-22(19-29(39-2)32(28)40-3)31-30-24(16-21(17-26(30)36)27-14-9-15-41-27)34-23-12-7-8-13-25(23)35(31)33(37)20-10-5-4-6-11-20/h4-15,18-19,21,31,34H,16-17H2,1-3H3/t21-,31-/m0/s1
InChIKeyLWEDEMYOOUAYRQ-BGOLNKOXSA-N
XLogP6.52
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S,9R)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1427615
4-[9-(furan-2-yl)-7-oxo-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 4212239
(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
(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
(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,9R)-5-benzoyl-6-(furan-2-yl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011741
(6R,9R)-5-(4-chlorobenzoyl)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 98217869
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)-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41301138
(6R,9R)-5-benzoyl-9-(furan-2-yl)-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1013066
(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

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 1427613) is (6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1cc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of (6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is LWEDEMYOOUAYRQ-BGOLNKOXSA-N. The full InChI is InChI=1S/C33H30N2O6/c1-38-28-18-22(19-29(39-2)32(28)40-3)31-30-24(16-21(17-26(30)36)27-14-9-15-41-27)34-23-12-7-8-13-25(23)35(31)33(37)20-10-5-4-6-11-20/h4-15,18-19,21,31,34H,16-17H2,1-3H3/t21-,31-/m0/s1.
What are the key properties of (6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 550.61 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1427613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).