(3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one

C27H28N2O2 — CID 1470805

IUPAC(3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one
SMILESC[C@@H]1C(=O)N(Cc2ccc(C(C)(C)C)cc2)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C27H28N2O2/c1-19-25(30)28(18-20-14-16-22(17-15-20)27(2,3)4)23-12-8-9-13-24(23)29(19)26(31)21-10-6-5-7-11-21/h5-17,19H,18H2,1-4H3/t19-/m1/s1
InChIKeyDVTDZPPDZPOTPE-LJQANCHMSA-N
MW412.53 g/mol
LogP5.57
Rot. Bonds3

About (3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one

(3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one (PubChem CID 1470805) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one
PubChem CID1470805
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one
SMILESC[C@@H]1C(=O)N(Cc2ccc(C(C)(C)C)cc2)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C27H28N2O2/c1-19-25(30)28(18-20-14-16-22(17-15-20)27(2,3)4)23-12-8-9-13-24(23)29(19)26(31)21-10-6-5-7-11-21/h5-17,19H,18H2,1-4H3/t19-/m1/s1
InChIKeyDVTDZPPDZPOTPE-LJQANCHMSA-N
XLogP5.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-4-(2,6-difluorobenzoyl)-1-[(4-fluorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one
CID 1474240
4-(4-chlorobenzoyl)-1-[(2,6-dichlorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one
CID 4263091
1-[(3,4-dichlorophenyl)methyl]-4-(2,2-dimethylpropanoyl)-3-methyl-3H-quinoxalin-2-one
CID 3423830
(3S)-1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorobenzoyl)-3-methyl-3H-quinoxalin-2-one
CID 1474219
(3S)-1-[(4-chlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one
CID 1470866
3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one
CID 102435409
(4aS,7aS)-3-benzyl-5-(4-tert-butylbenzoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163128512
(4-tert-butylphenyl)-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 42065881
(4-benzyl-3,5-dimethylpiperazin-1-yl)-(4-tert-butylphenyl)methanone
CID 110657689
(2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid
CID 22870560
1-[(2,6-dichlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one
CID 3750374
4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23411148

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one?
The IUPAC name of (3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one (CID 1470805) is (3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one.
What is the SMILES notation for (3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one?
The canonical SMILES for (3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one is C[C@@H]1C(=O)N(Cc2ccc(C(C)(C)C)cc2)c2ccccc2N1C(=O)c1ccccc1.
What is the InChIKey of (3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one?
The InChIKey is DVTDZPPDZPOTPE-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-19-25(30)28(18-20-14-16-22(17-15-20)27(2,3)4)23-12-8-9-13-24(23)29(19)26(31)21-10-6-5-7-11-21/h5-17,19H,18H2,1-4H3/t19-/m1/s1.
What are the key properties of (3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one?
(3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one has a molecular weight of 412.53 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one is sourced from PubChem (CID 1470805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).