(3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate

C30H34FN2O5- — CID 24916963

About (3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate

(3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate (PubChem CID 24916963) has the molecular formula C30H34FN2O5- and a molecular weight of 521.61 g/mol. Its IUPAC name is (3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: (3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 24916963
• Molecular Formula: C30H34FN2O5-
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.25
• IUPAC Name: (3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate
• SMILES: CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c1C(=O)N(c1ccccc1)CCC2
• InChI: InChI=1S/C30H35FN2O5/c1-19(2)33-26(15-14-23(34)17-24(35)18-27(36)37)28(20-10-12-21(31)13-11-20)25-9-6-16-32(30(38)29(25)33)22-7-4-3-5-8-22/h3-5,7-8,10-13,19,23-24,34-35H,6,9,14-18H2,1-2H3,(H,36,37)/p-1/t23-,24-/m1/s1
• InChIKey: OMBVEVHRIQULKW-DNQXCXABSA-M
• XLogP: 3.65
• TPSA: 105.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of (3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate (CID 24916963) is (3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate.

What is the SMILES notation for (3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for (3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate is CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c1C(=O)N(c1ccccc1)CCC2.

What is the InChIKey of (3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate?

The InChIKey is OMBVEVHRIQULKW-DNQXCXABSA-M. The full InChI is InChI=1S/C30H35FN2O5/c1-19(2)33-26(15-14-23(34)17-24(35)18-27(36)37)28(20-10-12-21(31)13-11-20)25-9-6-16-32(30(38)29(25)33)22-7-4-3-5-8-22/h3-5,7-8,10-13,19,23-24,34-35H,6,9,14-18H2,1-2H3,(H,36,37)/p-1/t23-,24-/m1/s1.

What are the key properties of (3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate?

(3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate has a molecular weight of 521.61 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 24916963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).