[5-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone

C33H28N2O5 — CID 135406586

IUPAC[5-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone
SMILESCOc1ccc(C2CC(c3cc4c(C)c(C(=O)c5ccccc5)oc4cc3O)=Nc3ccccc3N2)cc1OC
InChIInChI=1S/C33H28N2O5/c1-19-22-16-23(28(36)18-30(22)40-33(19)32(37)20-9-5-4-6-10-20)27-17-26(34-24-11-7-8-12-25(24)35-27)21-13-14-29(38-2)31(15-21)39-3/h4-16,18,26,34,36H,17H2,1-3H3
InChIKeyDYUAECWBKNBYMY-UHFFFAOYSA-N
MW532.60 g/mol
LogP7.37
Rot. Bonds6

About [5-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone

[5-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone (PubChem CID 135406586) has the molecular formula C33H28N2O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is [5-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone
PubChem CID135406586
Molecular FormulaC33H28N2O5
Molecular Weight532.60 g/mol
Exact Mass532.20
IUPAC Name[5-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone
SMILESCOc1ccc(C2CC(c3cc4c(C)c(C(=O)c5ccccc5)oc4cc3O)=Nc3ccccc3N2)cc1OC
InChIInChI=1S/C33H28N2O5/c1-19-22-16-23(28(36)18-30(22)40-33(19)32(37)20-9-5-4-6-10-20)27-17-26(34-24-11-7-8-12-25(24)35-27)21-13-14-29(38-2)31(15-21)39-3/h4-16,18,26,34,36H,17H2,1-3H3
InChIKeyDYUAECWBKNBYMY-UHFFFAOYSA-N
XLogP7.37
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[6-hydroxy-3-methyl-5-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-benzofuran-2-yl]-phenylmethanone
CID 135501136
4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one
CID 136848950
5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136762105
[5-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone
CID 135451793
[5-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone
CID 124819195
2-(4-ethoxy-3-methoxyphenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 50888294
4-hydroxy-6-methyl-3-[(2S)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 136688452
(2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 754108
2-(4-methoxy-3-propoxyphenyl)-2,3-dihydro-1H-quinolin-4-one
CID 110538069
4-(3,4-dimethoxyphenyl)azetidin-2-one
CID 64667069
4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol
CID 135905701
(4R)-5-benzoyl-4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 41114767

Frequently Asked Questions

What is the IUPAC name of [5-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone?
The IUPAC name of [5-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone (CID 135406586) is [5-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone.
What is the SMILES notation for [5-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone?
The canonical SMILES for [5-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone is COc1ccc(C2CC(c3cc4c(C)c(C(=O)c5ccccc5)oc4cc3O)=Nc3ccccc3N2)cc1OC.
What is the InChIKey of [5-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone?
The InChIKey is DYUAECWBKNBYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O5/c1-19-22-16-23(28(36)18-30(22)40-33(19)32(37)20-9-5-4-6-10-20)27-17-26(34-24-11-7-8-12-25(24)35-27)21-13-14-29(38-2)31(15-21)39-3/h4-16,18,26,34,36H,17H2,1-3H3.
What are the key properties of [5-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone?
[5-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone has a molecular weight of 532.60 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone is sourced from PubChem (CID 135406586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).