cyclopentyl-[1'-(pyridin-2-ylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone

C24H29N3O2 — CID 134789062

IUPACcyclopentyl-[1'-(pyridin-2-ylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone
SMILESO=C(C1CCCC1)N1CC2(CCN(Cc3ccccn3)C2)OCc2ccccc21
InChIInChI=1S/C24H29N3O2/c28-23(19-7-1-2-8-19)27-18-24(29-16-20-9-3-4-11-22(20)27)12-14-26(17-24)15-21-10-5-6-13-25-21/h3-6,9-11,13,19H,1-2,7-8,12,14-18H2
InChIKeyHCHSYMPQQRIKAM-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.78
Rot. Bonds3

About cyclopentyl-[1'-(pyridin-2-ylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone

cyclopentyl-[1'-(pyridin-2-ylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone (PubChem CID 134789062) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is cyclopentyl-[1'-(pyridin-2-ylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[1'-(pyridin-2-ylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone
PubChem CID134789062
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Namecyclopentyl-[1'-(pyridin-2-ylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone
SMILESO=C(C1CCCC1)N1CC2(CCN(Cc3ccccn3)C2)OCc2ccccc21
InChIInChI=1S/C24H29N3O2/c28-23(19-7-1-2-8-19)27-18-24(29-16-20-9-3-4-11-22(20)27)12-14-26(17-24)15-21-10-5-6-13-25-21/h3-6,9-11,13,19H,1-2,7-8,12,14-18H2
InChIKeyHCHSYMPQQRIKAM-UHFFFAOYSA-N
XLogP3.78
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Phenylmethoxy-1-(2-pyridin-2-ylpyrrolidin-1-yl)butan-1-one
CID 53563402
2-(3,4-dihydro-1H-isochromen-1-yl)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)acetamide
CID 72012781
1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone
CID 97461635
1'-(Pyridin-2-ylmethyl)spiro[1,4-dihydro-2,4-benzoxazepine-3,3'-pyrrolidine]-5-one
CID 134792788
6-(Benzyloxy)-1-cyclohexyl-4-(2-pyridinylcarbonyl)-1,4-diazepan-2-one
CID 45165290
(4-(2-((Benzyloxy)methyl)pyrrolidin-1-yl)piperidin-1-yl)(pyridin-2-yl)methanone
CID 91624698
1-[3-(Pyridin-2-ylmethoxy)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 71850065
(2R)-1-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone
CID 97813192
N-Desmethyl-N-acetyldoxylamine
CID 602844
1-[(1S,2R)-2-(2-fluoroethoxy)-2-phenyl-1-pyridin-2-ylethyl]pyrrolidin-2-one
CID 59551991
1-[(1R,2S)-2-(2-fluoroethoxy)-2-phenyl-1-pyridin-2-ylethyl]pyrrolidin-2-one
CID 59552126
4-Acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 122539975

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[1'-(pyridin-2-ylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone?
The IUPAC name of cyclopentyl-[1'-(pyridin-2-ylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone (CID 134789062) is cyclopentyl-[1'-(pyridin-2-ylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[1'-(pyridin-2-ylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone?
The canonical SMILES for cyclopentyl-[1'-(pyridin-2-ylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone is O=C(C1CCCC1)N1CC2(CCN(Cc3ccccn3)C2)OCc2ccccc21.
What is the InChIKey of cyclopentyl-[1'-(pyridin-2-ylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone?
The InChIKey is HCHSYMPQQRIKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c28-23(19-7-1-2-8-19)27-18-24(29-16-20-9-3-4-11-22(20)27)12-14-26(17-24)15-21-10-5-6-13-25-21/h3-6,9-11,13,19H,1-2,7-8,12,14-18H2.
What are the key properties of cyclopentyl-[1'-(pyridin-2-ylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone?
cyclopentyl-[1'-(pyridin-2-ylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone has a molecular weight of 391.52 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[1'-(pyridin-2-ylmethyl)spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]methanone is sourced from PubChem (CID 134789062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).