(2S)-4-acetyl-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H23N3O4 — CID 41138132

IUPAC(2S)-4-acetyl-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)Oc2ccccc21
InChIInChI=1S/C25H23N3O4/c1-16-8-7-9-18(14-16)26-24(30)19-10-3-4-11-20(19)27-25(31)23-15-28(17(2)29)21-12-5-6-13-22(21)32-23/h3-14,23H,15H2,1-2H3,(H,26,30)(H,27,31)/t23-/m0/s1
InChIKeyQRACRHRYZWOLTI-QHCPKHFHSA-N
MW429.48 g/mol
LogP4.00
Rot. Bonds4

About (2S)-4-acetyl-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-acetyl-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 41138132) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is (2S)-4-acetyl-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-acetyl-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID41138132
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name(2S)-4-acetyl-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)Oc2ccccc21
InChIInChI=1S/C25H23N3O4/c1-16-8-7-9-18(14-16)26-24(30)19-10-3-4-11-20(19)27-25(31)23-15-28(17(2)29)21-12-5-6-13-22(21)32-23/h3-14,23H,15H2,1-2H3,(H,26,30)(H,27,31)/t23-/m0/s1
InChIKeyQRACRHRYZWOLTI-QHCPKHFHSA-N
XLogP4.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204
4-acetyl-N-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18194453
(2R)-4-acetyl-N-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25340998
4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17398554
4-acetyl-N-(3,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43029722
(2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92673567
(2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41095791
4-acetyl-N-(4-carbamoylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 45281354
4-acetyl-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17499891
N-[2-[(3-methoxyphenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 17485174
(2S)-4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991486
(2S)-4-acetyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51640478

Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-acetyl-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 41138132) is (2S)-4-acetyl-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-acetyl-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-acetyl-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)Oc2ccccc21.
What is the InChIKey of (2S)-4-acetyl-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is QRACRHRYZWOLTI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-16-8-7-9-18(14-16)26-24(30)19-10-3-4-11-20(19)27-25(31)23-15-28(17(2)29)21-12-5-6-13-22(21)32-23/h3-14,23H,15H2,1-2H3,(H,26,30)(H,27,31)/t23-/m0/s1.
What are the key properties of (2S)-4-acetyl-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-acetyl-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 41138132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).