(9aS)-1-(4-chlorophenyl)-4-oxo-8-phenyl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-3-carbonitrile

C19H16ClN5O — CID 92919190

IUPAC(9aS)-1-(4-chlorophenyl)-4-oxo-8-phenyl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-3-carbonitrile
SMILESN#CC1=NN(c2ccc(Cl)cc2)[C@H]2CN(c3ccccc3)CCN2C1=O
InChIInChI=1S/C19H16ClN5O/c20-14-6-8-16(9-7-14)25-18-13-23(15-4-2-1-3-5-15)10-11-24(18)19(26)17(12-21)22-25/h1-9,18H,10-11,13H2/t18-/m0/s1
InChIKeyGBNDJDCQDBPGGP-SFHVURJKSA-N
MW365.82 g/mol
LogP2.71
Rot. Bonds2

About (9aS)-1-(4-chlorophenyl)-4-oxo-8-phenyl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-3-carbonitrile

(9aS)-1-(4-chlorophenyl)-4-oxo-8-phenyl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-3-carbonitrile (PubChem CID 92919190) has the molecular formula C19H16ClN5O and a molecular weight of 365.82 g/mol. Its IUPAC name is (9aS)-1-(4-chlorophenyl)-4-oxo-8-phenyl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-3-carbonitrile.

Molecular Properties

Compound Name(9aS)-1-(4-chlorophenyl)-4-oxo-8-phenyl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-3-carbonitrile
PubChem CID92919190
Molecular FormulaC19H16ClN5O
Molecular Weight365.82 g/mol
Exact Mass365.10
IUPAC Name(9aS)-1-(4-chlorophenyl)-4-oxo-8-phenyl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-3-carbonitrile
SMILESN#CC1=NN(c2ccc(Cl)cc2)[C@H]2CN(c3ccccc3)CCN2C1=O
InChIInChI=1S/C19H16ClN5O/c20-14-6-8-16(9-7-14)25-18-13-23(15-4-2-1-3-5-15)10-11-24(18)19(26)17(12-21)22-25/h1-9,18H,10-11,13H2/t18-/m0/s1
InChIKeyGBNDJDCQDBPGGP-SFHVURJKSA-N
XLogP2.71
TPSA62.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(4-chlorophenyl)-6-oxo-4-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile
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6-[(2R)-4-(3-chlorophenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carbonitrile
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1-(4-chlorophenyl)piperidine-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of (9aS)-1-(4-chlorophenyl)-4-oxo-8-phenyl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-3-carbonitrile?
The IUPAC name of (9aS)-1-(4-chlorophenyl)-4-oxo-8-phenyl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-3-carbonitrile (CID 92919190) is (9aS)-1-(4-chlorophenyl)-4-oxo-8-phenyl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-3-carbonitrile.
What is the SMILES notation for (9aS)-1-(4-chlorophenyl)-4-oxo-8-phenyl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-3-carbonitrile?
The canonical SMILES for (9aS)-1-(4-chlorophenyl)-4-oxo-8-phenyl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-3-carbonitrile is N#CC1=NN(c2ccc(Cl)cc2)[C@H]2CN(c3ccccc3)CCN2C1=O.
What is the InChIKey of (9aS)-1-(4-chlorophenyl)-4-oxo-8-phenyl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-3-carbonitrile?
The InChIKey is GBNDJDCQDBPGGP-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16ClN5O/c20-14-6-8-16(9-7-14)25-18-13-23(15-4-2-1-3-5-15)10-11-24(18)19(26)17(12-21)22-25/h1-9,18H,10-11,13H2/t18-/m0/s1.
What are the key properties of (9aS)-1-(4-chlorophenyl)-4-oxo-8-phenyl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-3-carbonitrile?
(9aS)-1-(4-chlorophenyl)-4-oxo-8-phenyl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-3-carbonitrile has a molecular weight of 365.82 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-1-(4-chlorophenyl)-4-oxo-8-phenyl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-3-carbonitrile is sourced from PubChem (CID 92919190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).