[1'-[(4-chlorophenyl)methyl]spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]-cyclopentylmethanone

C25H29ClN2O2 — CID 134789733

IUPAC[1'-[(4-chlorophenyl)methyl]spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1CC2(CCN(Cc3ccc(Cl)cc3)C2)OCc2ccccc21
InChIInChI=1S/C25H29ClN2O2/c26-22-11-9-19(10-12-22)15-27-14-13-25(17-27)18-28(24(29)20-5-1-2-6-20)23-8-4-3-7-21(23)16-30-25/h3-4,7-12,20H,1-2,5-6,13-18H2
InChIKeyFSVHYTUVDKXVSR-UHFFFAOYSA-N
MW424.97 g/mol
LogP5.04
Rot. Bonds3

About [1'-[(4-chlorophenyl)methyl]spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]-cyclopentylmethanone

[1'-[(4-chlorophenyl)methyl]spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]-cyclopentylmethanone (PubChem CID 134789733) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is [1'-[(4-chlorophenyl)methyl]spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[1'-[(4-chlorophenyl)methyl]spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]-cyclopentylmethanone
PubChem CID134789733
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC Name[1'-[(4-chlorophenyl)methyl]spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1CC2(CCN(Cc3ccc(Cl)cc3)C2)OCc2ccccc21
InChIInChI=1S/C25H29ClN2O2/c26-22-11-9-19(10-12-22)15-27-14-13-25(17-27)18-28(24(29)20-5-1-2-6-20)23-8-4-3-7-21(23)16-30-25/h3-4,7-12,20H,1-2,5-6,13-18H2
InChIKeyFSVHYTUVDKXVSR-UHFFFAOYSA-N
XLogP5.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)-[1'-(cyclopentylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone
CID 134789223
cyclopentyl(spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl)methanone
CID 118740488
1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone
CID 110068653
cyclopentyl-[1'-(cyclopropylmethyl)spiro[2,4-dihydroquinoline-3,3'-piperidine]-1-yl]methanone
CID 134788894
1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methylpropan-1-one
CID 110068698
1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-4,4,4-trifluorobutan-1-one
CID 110068190
cyclopentyl-[1'-(oxetan-3-yl)spiro[2,4-dihydroquinoline-3,2'-piperidine]-1-yl]methanone
CID 134787285
[1'-(cyclohexylmethyl)spiro[2,4-dihydroquinoline-3,3'-piperidine]-1-yl]-cyclopentylmethanone
CID 134788181
1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-phenylpropan-1-one
CID 110068176
cyclopentyl-[1'-(pyridin-3-ylmethyl)spiro[2,4-dihydroquinoline-3,2'-piperidine]-1-yl]methanone
CID 134789983
4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one
CID 45007672
[6-[(4-chlorophenyl)methyl]-10-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone
CID 110075787

Frequently Asked Questions

What is the IUPAC name of [1'-[(4-chlorophenyl)methyl]spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]-cyclopentylmethanone?
The IUPAC name of [1'-[(4-chlorophenyl)methyl]spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]-cyclopentylmethanone (CID 134789733) is [1'-[(4-chlorophenyl)methyl]spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [1'-[(4-chlorophenyl)methyl]spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]-cyclopentylmethanone?
The canonical SMILES for [1'-[(4-chlorophenyl)methyl]spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]-cyclopentylmethanone is O=C(C1CCCC1)N1CC2(CCN(Cc3ccc(Cl)cc3)C2)OCc2ccccc21.
What is the InChIKey of [1'-[(4-chlorophenyl)methyl]spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]-cyclopentylmethanone?
The InChIKey is FSVHYTUVDKXVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c26-22-11-9-19(10-12-22)15-27-14-13-25(17-27)18-28(24(29)20-5-1-2-6-20)23-8-4-3-7-21(23)16-30-25/h3-4,7-12,20H,1-2,5-6,13-18H2.
What are the key properties of [1'-[(4-chlorophenyl)methyl]spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]-cyclopentylmethanone?
[1'-[(4-chlorophenyl)methyl]spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]-cyclopentylmethanone has a molecular weight of 424.97 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1'-[(4-chlorophenyl)methyl]spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 134789733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).