(3R)-4-cyclopentyl-6-[2-(3-fluoro-4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one

C30H36FN7O2 — CID 146322264

IUPAC(3R)-4-cyclopentyl-6-[2-(3-fluoro-4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one
SMILESCc1ccc(-n2nc(C(=O)N3CCN(C)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1F
InChIInChI=1S/C30H36FN7O2/c1-19-9-11-23(18-24(19)31)38-28(32-27(33-38)30(40)36-15-13-34(3)14-16-36)21-10-12-25-26(17-21)37(22-7-5-6-8-22)20(2)29(39)35(25)4/h9-12,17-18,20,22H,5-8,13-16H2,1-4H3/t20-/m1/s1
InChIKeyRKJHFHALRYZXCS-HXUWFJFHSA-N
MW545.66 g/mol
LogP3.88
Rot. Bonds4

About (3R)-4-cyclopentyl-6-[2-(3-fluoro-4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one

(3R)-4-cyclopentyl-6-[2-(3-fluoro-4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one (PubChem CID 146322264) has the molecular formula C30H36FN7O2 and a molecular weight of 545.66 g/mol. Its IUPAC name is (3R)-4-cyclopentyl-6-[2-(3-fluoro-4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-4-cyclopentyl-6-[2-(3-fluoro-4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one
PubChem CID146322264
Molecular FormulaC30H36FN7O2
Molecular Weight545.66 g/mol
Exact Mass545.29
IUPAC Name(3R)-4-cyclopentyl-6-[2-(3-fluoro-4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one
SMILESCc1ccc(-n2nc(C(=O)N3CCN(C)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1F
InChIInChI=1S/C30H36FN7O2/c1-19-9-11-23(18-24(19)31)38-28(32-27(33-38)30(40)36-15-13-34(3)14-16-36)21-10-12-25-26(17-21)37(22-7-5-6-8-22)20(2)29(39)35(25)4/h9-12,17-18,20,22H,5-8,13-16H2,1-4H3/t20-/m1/s1
InChIKeyRKJHFHALRYZXCS-HXUWFJFHSA-N
XLogP3.88
TPSA77.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R)-4-cyclopentyl-6-[2-(3-fluoro-4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-cyclopentyl-6-[2-(3-fluoro-4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one?
The IUPAC name of (3R)-4-cyclopentyl-6-[2-(3-fluoro-4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one (CID 146322264) is (3R)-4-cyclopentyl-6-[2-(3-fluoro-4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one.
What is the SMILES notation for (3R)-4-cyclopentyl-6-[2-(3-fluoro-4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one?
The canonical SMILES for (3R)-4-cyclopentyl-6-[2-(3-fluoro-4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one is Cc1ccc(-n2nc(C(=O)N3CCN(C)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1F.
What is the InChIKey of (3R)-4-cyclopentyl-6-[2-(3-fluoro-4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one?
The InChIKey is RKJHFHALRYZXCS-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H36FN7O2/c1-19-9-11-23(18-24(19)31)38-28(32-27(33-38)30(40)36-15-13-34(3)14-16-36)21-10-12-25-26(17-21)37(22-7-5-6-8-22)20(2)29(39)35(25)4/h9-12,17-18,20,22H,5-8,13-16H2,1-4H3/t20-/m1/s1.
What are the key properties of (3R)-4-cyclopentyl-6-[2-(3-fluoro-4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one?
(3R)-4-cyclopentyl-6-[2-(3-fluoro-4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one has a molecular weight of 545.66 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-cyclopentyl-6-[2-(3-fluoro-4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one is sourced from PubChem (CID 146322264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).