2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile

C17H20N2O2 — CID 12990190

IUPAC2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile
SMILESCOc1ccc([C@H]2C(CC#N)=NO[C@@H]3CCCC[C@H]23)cc1
InChIInChI=1S/C17H20N2O2/c1-20-13-8-6-12(7-9-13)17-14-4-2-3-5-16(14)21-19-15(17)10-11-18/h6-9,14,16-17H,2-5,10H2,1H3/t14-,16+,17+/m0/s1
InChIKeyGVJNGKIXZQMKOO-USXIJHARSA-N
MW284.36 g/mol
LogP3.64
Rot. Bonds3

About 2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile

2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile (PubChem CID 12990190) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile
PubChem CID12990190
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile
SMILESCOc1ccc([C@H]2C(CC#N)=NO[C@@H]3CCCC[C@H]23)cc1
InChIInChI=1S/C17H20N2O2/c1-20-13-8-6-12(7-9-13)17-14-4-2-3-5-16(14)21-19-15(17)10-11-18/h6-9,14,16-17H,2-5,10H2,1H3/t14-,16+,17+/m0/s1
InChIKeyGVJNGKIXZQMKOO-USXIJHARSA-N
XLogP3.64
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile with MolForge

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Related Compounds

(4R,4aS,8aS)-3-(azidomethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine
CID 154707853
(4S,4aR,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine
CID 122182706
(4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium
CID 10379420
(2R,3aR,7aR)-2-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 10944319
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
2-(4-methoxyphenyl)cycloheptane-1-carbonitrile
CID 82242717
9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene
CID 15123211
bromomethane;1-cyclopentyl-4-methoxybenzene
CID 160663013
2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
CID 51674838
1-methoxy-4-[(1S,2R)-2-methoxycyclohexyl]benzene
CID 138979383
2-methoxy-6-(4-methoxyphenyl)oxane
CID 68556423
N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide
CID 60570471

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile?
The IUPAC name of 2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile (CID 12990190) is 2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile.
What is the SMILES notation for 2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile?
The canonical SMILES for 2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile is COc1ccc([C@H]2C(CC#N)=NO[C@@H]3CCCC[C@H]23)cc1.
What is the InChIKey of 2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile?
The InChIKey is GVJNGKIXZQMKOO-USXIJHARSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-20-13-8-6-12(7-9-13)17-14-4-2-3-5-16(14)21-19-15(17)10-11-18/h6-9,14,16-17H,2-5,10H2,1H3/t14-,16+,17+/m0/s1.
What are the key properties of 2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile?
2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile has a molecular weight of 284.36 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile is sourced from PubChem (CID 12990190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).