(2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide

C27H26FN3O4S — CID 92698520

IUPAC(2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESO=C(N[C@H]1CCCc2ccccc21)c1ccc2c(c1)NC(=O)[C@H](CS(=O)(=O)Cc1ccc(F)cc1)N2
InChIInChI=1S/C27H26FN3O4S/c28-20-11-8-17(9-12-20)15-36(34,35)16-25-27(33)31-24-14-19(10-13-23(24)29-25)26(32)30-22-7-3-5-18-4-1-2-6-21(18)22/h1-2,4,6,8-14,22,25,29H,3,5,7,15-16H2,(H,30,32)(H,31,33)/t22-,25-/m0/s1
InChIKeyIXXQRXZLIXARMY-DHLKQENFSA-N
MW507.59 g/mol
LogP3.98
Rot. Bonds6

About (2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide

(2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 92698520) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is (2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

Compound Name(2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide
PubChem CID92698520
Molecular FormulaC27H26FN3O4S
Molecular Weight507.59 g/mol
Exact Mass507.16
IUPAC Name(2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESO=C(N[C@H]1CCCc2ccccc21)c1ccc2c(c1)NC(=O)[C@H](CS(=O)(=O)Cc1ccc(F)cc1)N2
InChIInChI=1S/C27H26FN3O4S/c28-20-11-8-17(9-12-20)15-36(34,35)16-25-27(33)31-24-14-19(10-13-23(24)29-25)26(32)30-22-7-3-5-18-4-1-2-6-21(18)22/h1-2,4,6,8-14,22,25,29H,3,5,7,15-16H2,(H,30,32)(H,31,33)/t22-,25-/m0/s1
InChIKeyIXXQRXZLIXARMY-DHLKQENFSA-N
XLogP3.98
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide with MolForge

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Related Compounds

(2S)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-(2-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92698517
4-(sulfamoylmethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 95146458
2-[(3-fluorophenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
CID 20975245
4-(piperidin-1-ylsulfonylmethyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 99132083
3-(cyclopropylsulfamoyl)-4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 55581388
4-fluoro-3-piperidin-1-ylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2450774
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]naphthalene-2-carboxamide
CID 7688440
4-(aminomethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide;hydrochloride
CID 119263397
4-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,4-dicarboxamide
CID 42916066
2,3,4,5,6-pentafluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 71474180
(2Z)-2-benzylidene-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzothiazine-6-carboxamide
CID 46374321
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-indole-6-carboxamide
CID 39705283

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The IUPAC name of (2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide (CID 92698520) is (2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide.
What is the SMILES notation for (2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The canonical SMILES for (2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide is O=C(N[C@H]1CCCc2ccccc21)c1ccc2c(c1)NC(=O)[C@H](CS(=O)(=O)Cc1ccc(F)cc1)N2.
What is the InChIKey of (2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The InChIKey is IXXQRXZLIXARMY-DHLKQENFSA-N. The full InChI is InChI=1S/C27H26FN3O4S/c28-20-11-8-17(9-12-20)15-36(34,35)16-25-27(33)31-24-14-19(10-13-23(24)29-25)26(32)30-22-7-3-5-18-4-1-2-6-21(18)22/h1-2,4,6,8-14,22,25,29H,3,5,7,15-16H2,(H,30,32)(H,31,33)/t22-,25-/m0/s1.
What are the key properties of (2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide?
(2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 92698520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).