(4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one

C16H22N2O — CID 178143548

IUPAC(4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one
SMILESO=C1CCC[C@@H]2[C@H](CCCN2Cc2ccccc2)N1
InChIInChI=1S/C16H22N2O/c19-16-10-4-9-15-14(17-16)8-5-11-18(15)12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,17,19)/t14-,15+/m0/s1
InChIKeySVKVNJYYNNDBQP-LSDHHAIUSA-N
MW258.36 g/mol
LogP2.32
Rot. Bonds2

About (4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one

(4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one (PubChem CID 178143548) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is (4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one.

Molecular Properties

Compound Name(4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one
PubChem CID178143548
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name(4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one
SMILESO=C1CCC[C@@H]2[C@H](CCCN2Cc2ccccc2)N1
InChIInChI=1S/C16H22N2O/c19-16-10-4-9-15-14(17-16)8-5-11-18(15)12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,17,19)/t14-,15+/m0/s1
InChIKeySVKVNJYYNNDBQP-LSDHHAIUSA-N
XLogP2.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
CID 84819083
(4aS,8aS)-4-benzyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 124575094
(4aR,8aS)-4-benzyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 124709390
1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
CID 178143659
(2R)-1-benzyl-2-[(2R)-pyrrolidin-2-yl]piperidine
CID 124710332
(1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane
CID 178143612
(3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one
CID 97379184
(3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
CID 86591295
(2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one
CID 99978810
4-(1-benzylpyrrolidin-2-yl)piperidine
CID 82385405
(3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen
CID 178143543
(4aR,7aR)-1-benzyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one
CID 7200726

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one?
The IUPAC name of (4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one (CID 178143548) is (4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one.
What is the SMILES notation for (4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one?
The canonical SMILES for (4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one is O=C1CCC[C@@H]2[C@H](CCCN2Cc2ccccc2)N1.
What is the InChIKey of (4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one?
The InChIKey is SVKVNJYYNNDBQP-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H22N2O/c19-16-10-4-9-15-14(17-16)8-5-11-18(15)12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,17,19)/t14-,15+/m0/s1.
What are the key properties of (4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one?
(4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one has a molecular weight of 258.36 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one is sourced from PubChem (CID 178143548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).