(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

C33H36N2O7 — CID 2168819

IUPAC(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
SMILESCCC(=O)N1c2ccccc2NC2=C[C@H](c3cc(OC)c(OC)c(OC)c3)CC(=O)[C@@H]2[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H36N2O7/c1-7-30(37)35-24-11-9-8-10-22(24)34-23-14-20(21-17-28(40-4)33(42-6)29(18-21)41-5)15-25(36)31(23)32(35)19-12-13-26(38-2)27(16-19)39-3/h8-14,16-18,20,31-32,34H,7,15H2,1-6H3/t20-,31+,32+/m0/s1
InChIKeyXBMNRHIBBSFRTJ-WRFRXFBBSA-N
MW572.66 g/mol
LogP5.90
Rot. Bonds8

About (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

(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 (PubChem CID 2168819) has the molecular formula C33H36N2O7 and a molecular weight of 572.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2168819
Molecular FormulaC33H36N2O7
Molecular Weight572.66 g/mol
Exact Mass572.25
IUPAC Name(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
SMILESCCC(=O)N1c2ccccc2NC2=C[C@H](c3cc(OC)c(OC)c(OC)c3)CC(=O)[C@@H]2[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H36N2O7/c1-7-30(37)35-24-11-9-8-10-22(24)34-23-14-20(21-17-28(40-4)33(42-6)29(18-21)41-5)15-25(36)31(23)32(35)19-12-13-26(38-2)27(16-19)39-3/h8-14,16-18,20,31-32,34H,7,15H2,1-6H3/t20-,31+,32+/m0/s1
InChIKeyXBMNRHIBBSFRTJ-WRFRXFBBSA-N
XLogP5.90
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)N1c2ccccc2NC2=C[C@H](c3cc(OC)c(OC)c(OC)c3)CC(=O)[C@@H]2[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is XBMNRHIBBSFRTJ-WRFRXFBBSA-N. The full InChI is InChI=1S/C33H36N2O7/c1-7-30(37)35-24-11-9-8-10-22(24)34-23-14-20(21-17-28(40-4)33(42-6)29(18-21)41-5)15-25(36)31(23)32(35)19-12-13-26(38-2)27(16-19)39-3/h8-14,16-18,20,31-32,34H,7,15H2,1-6H3/t20-,31+,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 572.66 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2168819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).