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

C31H36FN2O5- — CID 91935963

IUPAC(3R,5R)-7-[7-benzyl-3-(4-fluorophenyl)-8-oxo-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c1C(=O)N(Cc1ccccc1)CCC2
InChIInChI=1S/C31H37FN2O5/c1-20(2)34-27(15-14-24(35)17-25(36)18-28(37)38)29(22-10-12-23(32)13-11-22)26-9-6-16-33(31(39)30(26)34)19-21-7-4-3-5-8-21/h3-5,7-8,10-13,20,24-25,35-36H,6,9,14-19H2,1-2H3,(H,37,38)/p-1/t24-,25-/m1/s1
InChIKeyMMQPSFJZHHCGKT-JWQCQUIFSA-M
MW535.64 g/mol
LogP3.65
Rot. Bonds11

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

(3R,5R)-7-[7-benzyl-3-(4-fluorophenyl)-8-oxo-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate (PubChem CID 91935963) has the molecular formula C31H36FN2O5- and a molecular weight of 535.64 g/mol. Its IUPAC name is (3R,5R)-7-[7-benzyl-3-(4-fluorophenyl)-8-oxo-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-[7-benzyl-3-(4-fluorophenyl)-8-oxo-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate
PubChem CID91935963
Molecular FormulaC31H36FN2O5-
Molecular Weight535.64 g/mol
Exact Mass535.26
IUPAC Name(3R,5R)-7-[7-benzyl-3-(4-fluorophenyl)-8-oxo-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c1C(=O)N(Cc1ccccc1)CCC2
InChIInChI=1S/C31H37FN2O5/c1-20(2)34-27(15-14-24(35)17-25(36)18-28(37)38)29(22-10-12-23(32)13-11-22)26-9-6-16-33(31(39)30(26)34)19-21-7-4-3-5-8-21/h3-5,7-8,10-13,20,24-25,35-36H,6,9,14-19H2,1-2H3,(H,37,38)/p-1/t24-,25-/m1/s1
InChIKeyMMQPSFJZHHCGKT-JWQCQUIFSA-M
XLogP3.65
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3R,5R)-7-[5-(3-chlorophenyl)-1-(4-fluorophenyl)-4-oxo-3-propan-2-ylpyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoate
CID 91935965
7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
CID 90690139
7-[5-[benzyl(methoxy)carbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
CID 91008206
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 91935521
sodium (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 160717094
(3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 58914846
sodium (3R,5R)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyheptanoate
CID 160725707
sodium;(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-3-propan-2-yl-5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173199351
(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
CID 11354255
(3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 91895923
sodium;(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-hydroxyphenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173183707
sodium (3S,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 46783619

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[7-benzyl-3-(4-fluorophenyl)-8-oxo-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-[7-benzyl-3-(4-fluorophenyl)-8-oxo-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate (CID 91935963) is (3R,5R)-7-[7-benzyl-3-(4-fluorophenyl)-8-oxo-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-[7-benzyl-3-(4-fluorophenyl)-8-oxo-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-[7-benzyl-3-(4-fluorophenyl)-8-oxo-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(Cc1ccccc1)CCC2.
What is the InChIKey of (3R,5R)-7-[7-benzyl-3-(4-fluorophenyl)-8-oxo-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate?
The InChIKey is MMQPSFJZHHCGKT-JWQCQUIFSA-M. The full InChI is InChI=1S/C31H37FN2O5/c1-20(2)34-27(15-14-24(35)17-25(36)18-28(37)38)29(22-10-12-23(32)13-11-22)26-9-6-16-33(31(39)30(26)34)19-21-7-4-3-5-8-21/h3-5,7-8,10-13,20,24-25,35-36H,6,9,14-19H2,1-2H3,(H,37,38)/p-1/t24-,25-/m1/s1.
What are the key properties of (3R,5R)-7-[7-benzyl-3-(4-fluorophenyl)-8-oxo-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate?
(3R,5R)-7-[7-benzyl-3-(4-fluorophenyl)-8-oxo-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate has a molecular weight of 535.64 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[7-benzyl-3-(4-fluorophenyl)-8-oxo-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 91935963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).