6-(3-fluorophenyl)-9-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C31H25FN2O3S — CID 23917690

IUPAC6-(3-fluorophenyl)-9-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2CC(=O)C3C(=Nc4ccccc4N(C(=O)c4cccs4)C3c3cccc(F)c3)C2)cc1
InChIInChI=1S/C31H25FN2O3S/c1-37-23-13-11-19(12-14-23)21-17-25-29(27(35)18-21)30(20-6-4-7-22(32)16-20)34(31(36)28-10-5-15-38-28)26-9-3-2-8-24(26)33-25/h2-16,21,29-30H,17-18H2,1H3
InChIKeyLDPGDTRGNTVXFP-UHFFFAOYSA-N
MW524.62 g/mol
LogP7.13
Rot. Bonds4

About 6-(3-fluorophenyl)-9-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

6-(3-fluorophenyl)-9-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 23917690) has the molecular formula C31H25FN2O3S and a molecular weight of 524.62 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-9-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(3-fluorophenyl)-9-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID23917690
Molecular FormulaC31H25FN2O3S
Molecular Weight524.62 g/mol
Exact Mass524.16
IUPAC Name6-(3-fluorophenyl)-9-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2CC(=O)C3C(=Nc4ccccc4N(C(=O)c4cccs4)C3c3cccc(F)c3)C2)cc1
InChIInChI=1S/C31H25FN2O3S/c1-37-23-13-11-19(12-14-23)21-17-25-29(27(35)18-21)30(20-6-4-7-22(32)16-20)34(31(36)28-10-5-15-38-28)26-9-3-2-8-24(26)33-25/h2-16,21,29-30H,17-18H2,1H3
InChIKeyLDPGDTRGNTVXFP-UHFFFAOYSA-N
XLogP7.13
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-9-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(3-fluorophenyl)-9-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 23917690) is 6-(3-fluorophenyl)-9-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(3-fluorophenyl)-9-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(3-fluorophenyl)-9-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2CC(=O)C3C(=Nc4ccccc4N(C(=O)c4cccs4)C3c3cccc(F)c3)C2)cc1.
What is the InChIKey of 6-(3-fluorophenyl)-9-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is LDPGDTRGNTVXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN2O3S/c1-37-23-13-11-19(12-14-23)21-17-25-29(27(35)18-21)30(20-6-4-7-22(32)16-20)34(31(36)28-10-5-15-38-28)26-9-3-2-8-24(26)33-25/h2-16,21,29-30H,17-18H2,1H3.
What are the key properties of 6-(3-fluorophenyl)-9-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
6-(3-fluorophenyl)-9-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 524.62 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-9-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 23917690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).