4-[[(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 134806491

IUPAC4-[[(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#Cc1ccc(CN2CC[C@@H]3OCC(=O)N(c4ccccc4)[C@H]3CC2)cc1
InChIInChI=1S/C22H23N3O2/c23-14-17-6-8-18(9-7-17)15-24-12-10-20-21(11-13-24)27-16-22(26)25(20)19-4-2-1-3-5-19/h1-9,20-21H,10-13,15-16H2/t20-,21-/m0/s1
InChIKeyQLVKZJCMTSYOAH-SFTDATJTSA-N
MW361.44 g/mol
LogP2.95
Rot. Bonds3

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

4-[[(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 134806491) has the molecular formula C22H23N3O2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-[[(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 Name4-[[(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 CID134806491
Molecular FormulaC22H23N3O2
Molecular Weight361.44 g/mol
Exact Mass361.18
IUPAC Name4-[[(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#Cc1ccc(CN2CC[C@@H]3OCC(=O)N(c4ccccc4)[C@H]3CC2)cc1
InChIInChI=1S/C22H23N3O2/c23-14-17-6-8-18(9-7-17)15-24-12-10-20-21(11-13-24)27-16-22(26)25(20)19-4-2-1-3-5-19/h1-9,20-21H,10-13,15-16H2/t20-,21-/m0/s1
InChIKeyQLVKZJCMTSYOAH-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134810244
4-(1-benzylpiperidin-4-yl)benzonitrile
CID 70029902
4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 17409570
4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 56861118
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
4-[[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzonitrile
CID 33349056
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
(4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134806513
1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 55149332
4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile
CID 77078967
4-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 75615193
N-(1-benzylpiperidin-4-yl)-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]cyclopropanecarboxamide
CID 23743759

Frequently Asked Questions

What is the IUPAC name of 4-[[(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 4-[[(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 134806491) is 4-[[(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 4-[[(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 4-[[(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#Cc1ccc(CN2CC[C@@H]3OCC(=O)N(c4ccccc4)[C@H]3CC2)cc1.
What is the InChIKey of 4-[[(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 QLVKZJCMTSYOAH-SFTDATJTSA-N. The full InChI is InChI=1S/C22H23N3O2/c23-14-17-6-8-18(9-7-17)15-24-12-10-20-21(11-13-24)27-16-22(26)25(20)19-4-2-1-3-5-19/h1-9,20-21H,10-13,15-16H2/t20-,21-/m0/s1.
What are the key properties of 4-[[(4aS,9aS)-3-oxo-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile?
4-[[(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 4-[[(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 134806491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).