(3S)-1'-[3-(3,4-difluorophenyl)propanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one

C22H22F2N2O2 — CID 92576137

IUPAC(3S)-1'-[3-(3,4-difluorophenyl)propanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESO=C1N[C@@]2(CCc3ccccc31)CCN(C(=O)CCc1ccc(F)c(F)c1)C2
InChIInChI=1S/C22H22F2N2O2/c23-18-7-5-15(13-19(18)24)6-8-20(27)26-12-11-22(14-26)10-9-16-3-1-2-4-17(16)21(28)25-22/h1-5,7,13H,6,8-12,14H2,(H,25,28)/t22-/m0/s1
InChIKeyMVIDGZNCPQHAND-QFIPXVFZSA-N
MW384.43 g/mol
LogP3.24
Rot. Bonds3

About (3S)-1'-[3-(3,4-difluorophenyl)propanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one

(3S)-1'-[3-(3,4-difluorophenyl)propanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (PubChem CID 92576137) has the molecular formula C22H22F2N2O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is (3S)-1'-[3-(3,4-difluorophenyl)propanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3S)-1'-[3-(3,4-difluorophenyl)propanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
PubChem CID92576137
Molecular FormulaC22H22F2N2O2
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name(3S)-1'-[3-(3,4-difluorophenyl)propanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESO=C1N[C@@]2(CCc3ccccc31)CCN(C(=O)CCc1ccc(F)c(F)c1)C2
InChIInChI=1S/C22H22F2N2O2/c23-18-7-5-15(13-19(18)24)6-8-20(27)26-12-11-22(14-26)10-9-16-3-1-2-4-17(16)21(28)25-22/h1-5,7,13H,6,8-12,14H2,(H,25,28)/t22-/m0/s1
InChIKeyMVIDGZNCPQHAND-QFIPXVFZSA-N
XLogP3.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235655
1'-[4-(2-oxopyrrolidin-1-yl)butanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235907
(3R)-1'-[2-(3-methoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92599236
1'-[2-(2,5-dimethoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235899
(3S)-1'-(pyridine-2-carbonyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92576146
(3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92574801
1'-(2-methylpyridine-3-carbonyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235901
(3R)-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92605253
3-(3,4-difluorophenyl)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 86936518
1'-(1-benzofuran-2-ylmethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235862
1'-(2-fluorobenzoyl)spiro[2,4-dihydroisoquinoline-3,3'-azetidine]-1-one
CID 134789704
1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235882

Frequently Asked Questions

What is the IUPAC name of (3S)-1'-[3-(3,4-difluorophenyl)propanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3S)-1'-[3-(3,4-difluorophenyl)propanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (CID 92576137) is (3S)-1'-[3-(3,4-difluorophenyl)propanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3S)-1'-[3-(3,4-difluorophenyl)propanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3S)-1'-[3-(3,4-difluorophenyl)propanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is O=C1N[C@@]2(CCc3ccccc31)CCN(C(=O)CCc1ccc(F)c(F)c1)C2.
What is the InChIKey of (3S)-1'-[3-(3,4-difluorophenyl)propanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The InChIKey is MVIDGZNCPQHAND-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22F2N2O2/c23-18-7-5-15(13-19(18)24)6-8-20(27)26-12-11-22(14-26)10-9-16-3-1-2-4-17(16)21(28)25-22/h1-5,7,13H,6,8-12,14H2,(H,25,28)/t22-/m0/s1.
What are the key properties of (3S)-1'-[3-(3,4-difluorophenyl)propanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
(3S)-1'-[3-(3,4-difluorophenyl)propanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one has a molecular weight of 384.43 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-[3-(3,4-difluorophenyl)propanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 92576137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).