4-[6-(4-fluorophenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

C30H27FN2O5 — CID 3447219

IUPAC4-[6-(4-fluorophenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)C3c2ccc(F)cc2)cc1
InChIInChI=1S/C30H27FN2O5/c1-38-22-12-8-18(9-13-22)20-16-24-29(26(34)17-20)30(19-6-10-21(31)11-7-19)33(27(35)14-15-28(36)37)25-5-3-2-4-23(25)32-24/h2-13,20,30,32H,14-17H2,1H3,(H,36,37)
InChIKeyCHISPNVFNFSAPF-UHFFFAOYSA-N
MW514.55 g/mol
LogP5.60
Rot. Bonds6

About 4-[6-(4-fluorophenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

4-[6-(4-fluorophenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (PubChem CID 3447219) has the molecular formula C30H27FN2O5 and a molecular weight of 514.55 g/mol. Its IUPAC name is 4-[6-(4-fluorophenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6-(4-fluorophenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
PubChem CID3447219
Molecular FormulaC30H27FN2O5
Molecular Weight514.55 g/mol
Exact Mass514.19
IUPAC Name4-[6-(4-fluorophenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)C3c2ccc(F)cc2)cc1
InChIInChI=1S/C30H27FN2O5/c1-38-22-12-8-18(9-13-22)20-16-24-29(26(34)17-20)30(19-6-10-21(31)11-7-19)33(27(35)14-15-28(36)37)25-5-3-2-4-23(25)32-24/h2-13,20,30,32H,14-17H2,1H3,(H,36,37)
InChIKeyCHISPNVFNFSAPF-UHFFFAOYSA-N
XLogP5.60
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[6-(4-fluorophenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-fluorophenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[6-(4-fluorophenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (CID 3447219) is 4-[6-(4-fluorophenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[6-(4-fluorophenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[6-(4-fluorophenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)C3c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[6-(4-fluorophenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The InChIKey is CHISPNVFNFSAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O5/c1-38-22-12-8-18(9-13-22)20-16-24-29(26(34)17-20)30(19-6-10-21(31)11-7-19)33(27(35)14-15-28(36)37)25-5-3-2-4-23(25)32-24/h2-13,20,30,32H,14-17H2,1H3,(H,36,37).
What are the key properties of 4-[6-(4-fluorophenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
4-[6-(4-fluorophenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid has a molecular weight of 514.55 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-fluorophenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3447219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).