(2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one

C18H25NO — CID 99978810

IUPAC(2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one
SMILESO=C1CCC[C@H]1[C@@H]1CCCCCN1Cc1ccccc1
InChIInChI=1S/C18H25NO/c20-18-12-7-10-16(18)17-11-5-2-6-13-19(17)14-15-8-3-1-4-9-15/h1,3-4,8-9,16-17H,2,5-7,10-14H2/t16-,17-/m0/s1
InChIKeyOMWBVERYXPTJQI-IRXDYDNUSA-N
MW271.40 g/mol
LogP3.80
Rot. Bonds3

About (2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one

(2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one (PubChem CID 99978810) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one.

Molecular Properties

Compound Name(2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one
PubChem CID99978810
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one
SMILESO=C1CCC[C@H]1[C@@H]1CCCCCN1Cc1ccccc1
InChIInChI=1S/C18H25NO/c20-18-12-7-10-16(18)17-11-5-2-6-13-19(17)14-15-8-3-1-4-9-15/h1,3-4,8-9,16-17H,2,5-7,10-14H2/t16-,17-/m0/s1
InChIKeyOMWBVERYXPTJQI-IRXDYDNUSA-N
XLogP3.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
CID 86591295
1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
CID 78090939
(4aR,7aR)-1-benzyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one
CID 7200726
2-[1-[(2-chlorophenyl)methyl]piperidin-2-yl]cyclohexan-1-one
CID 79541000
2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]cyclopentan-1-one
CID 82917495
2-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 79543724
2-[1-[(2,6-difluorophenyl)methyl]piperidin-2-yl]cyclopentan-1-one
CID 114930256
2-[1-[(2-fluorophenyl)methyl]piperidin-2-yl]cyclohexan-1-one
CID 79536827
2-[1-(2-hydroxy-2-phenylethyl)piperidin-2-yl]cyclopentan-1-one
CID 79537619
2-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 107881215
1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one
CID 83488594
2-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-2-yl]cyclopentan-1-one
CID 106863580

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one?
The IUPAC name of (2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one (CID 99978810) is (2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one.
What is the SMILES notation for (2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one?
The canonical SMILES for (2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one is O=C1CCC[C@H]1[C@@H]1CCCCCN1Cc1ccccc1.
What is the InChIKey of (2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one?
The InChIKey is OMWBVERYXPTJQI-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H25NO/c20-18-12-7-10-16(18)17-11-5-2-6-13-19(17)14-15-8-3-1-4-9-15/h1,3-4,8-9,16-17H,2,5-7,10-14H2/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one?
(2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one has a molecular weight of 271.40 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one is sourced from PubChem (CID 99978810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).