(4S,6S,7S)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7-carbonitrile

C22H22N2O2 — CID 134971041

IUPAC(4S,6S,7S)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7-carbonitrile
SMILESC[C@]1(c2ccccc2)COC(=O)C2C[C@H](C#N)[C@@](C)(c3ccccc3)N21
InChIInChI=1S/C22H22N2O2/c1-21(16-9-5-3-6-10-16)15-26-20(25)19-13-18(14-23)22(2,24(19)21)17-11-7-4-8-12-17/h3-12,18-19H,13,15H2,1-2H3/t18-,19?,21-,22-/m1/s1
InChIKeyDXVMBBPWUKQBCD-BAWFOZSCSA-N
MW346.43 g/mol
LogP3.59
Rot. Bonds2

About (4S,6S,7S)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7-carbonitrile

(4S,6S,7S)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7-carbonitrile (PubChem CID 134971041) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (4S,6S,7S)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7-carbonitrile.

Molecular Properties

Compound Name(4S,6S,7S)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7-carbonitrile
PubChem CID134971041
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name(4S,6S,7S)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7-carbonitrile
SMILESC[C@]1(c2ccccc2)COC(=O)C2C[C@H](C#N)[C@@](C)(c3ccccc3)N21
InChIInChI=1S/C22H22N2O2/c1-21(16-9-5-3-6-10-16)15-26-20(25)19-13-18(14-23)22(2,24(19)21)17-11-7-4-8-12-17/h3-12,18-19H,13,15H2,1-2H3/t18-,19?,21-,22-/m1/s1
InChIKeyDXVMBBPWUKQBCD-BAWFOZSCSA-N
XLogP3.59
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 44572274
methyl (2S,4S,5R)-4-cyano-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
CID 44572276
(1S,4S,8R,8aR)-1,4-dibenzyl-8-[(1E)-buta-1,3-dienyl]-7-methylidene-4,6,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-one
CID 24066948
(4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
CID 134865520
ethyl (2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11439134
1-fluorobutyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-cyanopyrrolidine-2-carboxylate
CID 69953490
ethyl (2R,3S)-3-[(4-fluorophenyl)methyl]-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 176085198
tert-butyl 2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindole-10b-carboxylate
CID 10923733
(4S,6S,8S,8aS)-6-tert-butyl-4-phenyl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
CID 11175815
ethyl (2R,3S)-1-benzyl-2-cyano-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 11439451
tert-butyl 2-methyl-1-phenyl-3H-isoindole-1-carboxylate
CID 11833836
Ethyl 16-(tert-butyliminomethyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate
CID 14271435

Frequently Asked Questions

What is the IUPAC name of (4S,6S,7S)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7-carbonitrile?
The IUPAC name of (4S,6S,7S)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7-carbonitrile (CID 134971041) is (4S,6S,7S)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7-carbonitrile.
What is the SMILES notation for (4S,6S,7S)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7-carbonitrile?
The canonical SMILES for (4S,6S,7S)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7-carbonitrile is C[C@]1(c2ccccc2)COC(=O)C2C[C@H](C#N)[C@@](C)(c3ccccc3)N21.
What is the InChIKey of (4S,6S,7S)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7-carbonitrile?
The InChIKey is DXVMBBPWUKQBCD-BAWFOZSCSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-21(16-9-5-3-6-10-16)15-26-20(25)19-13-18(14-23)22(2,24(19)21)17-11-7-4-8-12-17/h3-12,18-19H,13,15H2,1-2H3/t18-,19?,21-,22-/m1/s1.
What are the key properties of (4S,6S,7S)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7-carbonitrile?
(4S,6S,7S)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7-carbonitrile has a molecular weight of 346.43 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,7S)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7-carbonitrile is sourced from PubChem (CID 134971041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).