6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C34H38N2O5 — CID 23889711

IUPAC6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2N=C2CC(c3ccc(OC)c(OC)c3)CC(=O)C2C1c1ccccc1OC(C)CC
InChIInChI=1S/C34H38N2O5/c1-6-21(3)41-29-15-11-8-12-24(29)34-33-26(35-25-13-9-10-14-27(25)36(34)32(38)7-2)18-23(19-28(33)37)22-16-17-30(39-4)31(20-22)40-5/h8-17,20-21,23,33-34H,6-7,18-19H2,1-5H3
InChIKeyZSAITTNGEFOSQF-UHFFFAOYSA-N
MW554.69 g/mol
LogP7.21
Rot. Bonds8

About 6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 23889711) has the molecular formula C34H38N2O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is 6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID23889711
Molecular FormulaC34H38N2O5
Molecular Weight554.69 g/mol
Exact Mass554.28
IUPAC Name6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2N=C2CC(c3ccc(OC)c(OC)c3)CC(=O)C2C1c1ccccc1OC(C)CC
InChIInChI=1S/C34H38N2O5/c1-6-21(3)41-29-15-11-8-12-24(29)34-33-26(35-25-13-9-10-14-27(25)36(34)32(38)7-2)18-23(19-28(33)37)22-16-17-30(39-4)31(20-22)40-5/h8-17,20-21,23,33-34H,6-7,18-19H2,1-5H3
InChIKeyZSAITTNGEFOSQF-UHFFFAOYSA-N
XLogP7.21
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 23917695
(6R,9R)-6-[2-[(2R)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 6559419
9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 23833498
(6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6984892
4-[(6S,6aR,9S)-6-(3-methoxyphenyl)-7-oxo-9-phenyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 6984470
4-[(6S,9R)-6-[2-[(2S)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 95370934
4-[6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 23861879
5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 74725168
methyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 23746495
(6S,6aR,9R)-6-(3,4-dimethoxyphenyl)-5-propanoyl-9-(3,4,5-trimethoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2168819
methyl (4S,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7902388
9-(4-hydroxyphenyl)-6-(2-methoxy-5-propan-2-ylphenyl)-5-(3-methyloxiran-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 123273547

Frequently Asked Questions

What is the IUPAC name of 6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 23889711) is 6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2N=C2CC(c3ccc(OC)c(OC)c3)CC(=O)C2C1c1ccccc1OC(C)CC.
What is the InChIKey of 6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ZSAITTNGEFOSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O5/c1-6-21(3)41-29-15-11-8-12-24(29)34-33-26(35-25-13-9-10-14-27(25)36(34)32(38)7-2)18-23(19-28(33)37)22-16-17-30(39-4)31(20-22)40-5/h8-17,20-21,23,33-34H,6-7,18-19H2,1-5H3.
What are the key properties of 6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 554.69 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 23889711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).