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

C23H25N3O3 — CID 134806862

IUPAC3-[[(4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-3-oxo-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(Cc4ccc(O)cc4)[C@H]3CC2)c1
InChIInChI=1S/C23H25N3O3/c24-13-18-2-1-3-19(12-18)14-25-10-8-21-22(9-11-25)29-16-23(28)26(21)15-17-4-6-20(27)7-5-17/h1-7,12,21-22,27H,8-11,14-16H2/t21-,22-/m0/s1
InChIKeyVOZKXKGXYKDFGQ-VXKWHMMOSA-N
MW391.47 g/mol
LogP2.66
Rot. Bonds4

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

3-[[(4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile (PubChem CID 134806862) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[[(4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile
PubChem CID134806862
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name3-[[(4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-3-oxo-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(Cc4ccc(O)cc4)[C@H]3CC2)c1
InChIInChI=1S/C23H25N3O3/c24-13-18-2-1-3-19(12-18)14-25-10-8-21-22(9-11-25)29-16-23(28)26(21)15-17-4-6-20(27)7-5-17/h1-7,12,21-22,27H,8-11,14-16H2/t21-,22-/m0/s1
InChIKeyVOZKXKGXYKDFGQ-VXKWHMMOSA-N
XLogP2.66
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134805858
(4aS,9aS)-4-benzyl-7-[(2-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134806858
(4aS,9aS)-7-[(4-hydroxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134807435
(4aS,9aS)-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(4-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134807970
(2R)-9-[(4-hydroxyphenyl)methyl]-2-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 156290083
(4aR,7aR)-4-benzyl-6-[(4-hydroxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110131236
5-(2-Aminoethyl)-4-[(4-hydroxyphenyl)methyl]morpholin-3-one
CID 115060620
1-[(4-Hydroxyphenyl)methyl]-4-oxa-1,10-diazaspiro[5.6]dodecan-2-one
CID 115067144
4-[(4-Hydroxyphenyl)methyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 115067530
5-[(4-Acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-2-hydroxybenzonitrile
CID 172898987
2-Hydroxy-5-[[4-(2-hydroxyacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
CID 172898988
2-hydroxy-5-[[3-[1-[(2R)-2-methoxypropanoyl]piperidin-3-yl]azetidin-1-yl]methyl]benzonitrile
CID 172899024

Frequently Asked Questions

What is the IUPAC name of 3-[[(4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-3-oxo-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)-4-[(4-hydroxyphenyl)methyl]-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile (CID 134806862) is 3-[[(4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-3-oxo-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)-4-[(4-hydroxyphenyl)methyl]-3-oxo-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)-4-[(4-hydroxyphenyl)methyl]-3-oxo-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(Cc4ccc(O)cc4)[C@H]3CC2)c1.
What is the InChIKey of 3-[[(4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile?
The InChIKey is VOZKXKGXYKDFGQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H25N3O3/c24-13-18-2-1-3-19(12-18)14-25-10-8-21-22(9-11-25)29-16-23(28)26(21)15-17-4-6-20(27)7-5-17/h1-7,12,21-22,27H,8-11,14-16H2/t21-,22-/m0/s1.
What are the key properties of 3-[[(4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile?
3-[[(4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile has a molecular weight of 391.47 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aS,9aS)-4-[(4-hydroxyphenyl)methyl]-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 134806862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).