3-[[(4aS,9aS)-3-oxo-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile

C22H23N3O2 — CID 134807678

IUPAC3-[[(4aS,9aS)-3-oxo-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC[C@@H]3OCC(=O)N(c4ccccc4)[C@H]3CC2)c1
InChIInChI=1S/C22H23N3O2/c23-14-17-5-4-6-18(13-17)15-24-11-9-20-21(10-12-24)27-16-22(26)25(20)19-7-2-1-3-8-19/h1-8,13,20-21H,9-12,15-16H2/t20-,21-/m0/s1
InChIKeyIQEDYHBONYGPHQ-SFTDATJTSA-N
MW361.44 g/mol
LogP2.95
Rot. Bonds3

About 3-[[(4aS,9aS)-3-oxo-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile

3-[[(4aS,9aS)-3-oxo-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile (PubChem CID 134807678) has the molecular formula C22H23N3O2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-[[(4aS,9aS)-3-oxo-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(4aS,9aS)-3-oxo-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile
PubChem CID134807678
Molecular FormulaC22H23N3O2
Molecular Weight361.44 g/mol
Exact Mass361.18
IUPAC Name3-[[(4aS,9aS)-3-oxo-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC[C@@H]3OCC(=O)N(c4ccccc4)[C@H]3CC2)c1
InChIInChI=1S/C22H23N3O2/c23-14-17-5-4-6-18(13-17)15-24-11-9-20-21(10-12-24)27-16-22(26)25(20)19-7-2-1-3-8-19/h1-8,13,20-21H,9-12,15-16H2/t20-,21-/m0/s1
InChIKeyIQEDYHBONYGPHQ-SFTDATJTSA-N
XLogP2.95
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4aS,9aS)-3-oxo-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(4aS,9aS)-3-oxo-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile (CID 134807678) is 3-[[(4aS,9aS)-3-oxo-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(4aS,9aS)-3-oxo-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(4aS,9aS)-3-oxo-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile is N#Cc1cccc(CN2CC[C@@H]3OCC(=O)N(c4ccccc4)[C@H]3CC2)c1.
What is the InChIKey of 3-[[(4aS,9aS)-3-oxo-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile?
The InChIKey is IQEDYHBONYGPHQ-SFTDATJTSA-N. The full InChI is InChI=1S/C22H23N3O2/c23-14-17-5-4-6-18(13-17)15-24-11-9-20-21(10-12-24)27-16-22(26)25(20)19-7-2-1-3-8-19/h1-8,13,20-21H,9-12,15-16H2/t20-,21-/m0/s1.
What are the key properties of 3-[[(4aS,9aS)-3-oxo-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile?
3-[[(4aS,9aS)-3-oxo-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile has a molecular weight of 361.44 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aS,9aS)-3-oxo-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 134807678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).