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

C25H29ClN2O2 — CID 134789223

IUPAC(4-chlorophenyl)-[1'-(cyclopentylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CC2(CCN(CC3CCCC3)C2)OCc2ccccc21
InChIInChI=1S/C25H29ClN2O2/c26-22-11-9-20(10-12-22)24(29)28-18-25(30-16-21-7-3-4-8-23(21)28)13-14-27(17-25)15-19-5-1-2-6-19/h3-4,7-12,19H,1-2,5-6,13-18H2
InChIKeyHPXVKZAEGMJVAK-UHFFFAOYSA-N
MW424.97 g/mol
LogP5.15
Rot. Bonds3

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

(4-chlorophenyl)-[1'-(cyclopentylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone (PubChem CID 134789223) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is (4-chlorophenyl)-[1'-(cyclopentylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[1'-(cyclopentylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone
PubChem CID134789223
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC Name(4-chlorophenyl)-[1'-(cyclopentylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CC2(CCN(CC3CCCC3)C2)OCc2ccccc21
InChIInChI=1S/C25H29ClN2O2/c26-22-11-9-20(10-12-22)24(29)28-18-25(30-16-21-7-3-4-8-23(21)28)13-14-27(17-25)15-19-5-1-2-6-19/h3-4,7-12,19H,1-2,5-6,13-18H2
InChIKeyHPXVKZAEGMJVAK-UHFFFAOYSA-N
XLogP5.15
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 ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1'-[(4-chlorophenyl)methyl]spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]-cyclopentylmethanone
CID 134789733
(4-chlorophenyl)-[1'-(cyclopropylmethyl)spiro[2,4-dihydroquinoline-3,3'-piperidine]-1-yl]methanone
CID 134787655
cyclopentyl(spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl)methanone
CID 118740488
[1'-(cyclohexylmethyl)spiro[2,4-dihydroquinoline-3,3'-piperidine]-1-yl]-cyclopentylmethanone
CID 134788181
(4-chlorophenyl)-[(7S)-7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124800891
N-[[(5R,7R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide
CID 97476193
(6R)-4-benzyl-10-(4-chlorobenzoyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 125015862
4-(4-chlorobenzoyl)-1-[(1-cyclohexylpiperidin-4-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
CID 22632404
4-(4-chlorophenyl)-1-(cyclopentylmethyl)piperidine-4-carbonitrile
CID 146458821
[1-(cyclobutylmethyl)piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 172901228
1'-[(4-chlorophenyl)methyl]-2-(cyclopropylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
CID 131670125
CID 59432259
CID 59432259

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1'-(cyclopentylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[1'-(cyclopentylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone (CID 134789223) is (4-chlorophenyl)-[1'-(cyclopentylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[1'-(cyclopentylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[1'-(cyclopentylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CC2(CCN(CC3CCCC3)C2)OCc2ccccc21.
What is the InChIKey of (4-chlorophenyl)-[1'-(cyclopentylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone?
The InChIKey is HPXVKZAEGMJVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c26-22-11-9-20(10-12-22)24(29)28-18-25(30-16-21-7-3-4-8-23(21)28)13-14-27(17-25)15-19-5-1-2-6-19/h3-4,7-12,19H,1-2,5-6,13-18H2.
What are the key properties of (4-chlorophenyl)-[1'-(cyclopentylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone?
(4-chlorophenyl)-[1'-(cyclopentylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone has a molecular weight of 424.97 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1'-(cyclopentylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone is sourced from PubChem (CID 134789223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).