2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide

C16H18F3N3O4 — CID 100632647

IUPAC2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESC[C@@H](NC(=O)C(C)(C)NC(=O)C(F)(F)F)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H18F3N3O4/c1-8(9-4-5-11-10(6-9)21-12(23)7-26-11)20-13(24)15(2,3)22-14(25)16(17,18)19/h4-6,8H,7H2,1-3H3,(H,20,24)(H,21,23)(H,22,25)/t8-/m1/s1
InChIKeyPDLHPPWWWCEFEP-MRVPVSSYSA-N
MW373.33 g/mol
LogP1.65
Rot. Bonds4

About 2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide

2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 100632647) has the molecular formula C16H18F3N3O4 and a molecular weight of 373.33 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
PubChem CID100632647
Molecular FormulaC16H18F3N3O4
Molecular Weight373.33 g/mol
Exact Mass373.12
IUPAC Name2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESC[C@@H](NC(=O)C(C)(C)NC(=O)C(F)(F)F)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H18F3N3O4/c1-8(9-4-5-11-10(6-9)21-12(23)7-26-11)20-13(24)15(2,3)22-14(25)16(17,18)19/h4-6,8H,7H2,1-3H3,(H,20,24)(H,21,23)(H,22,25)/t8-/m1/s1
InChIKeyPDLHPPWWWCEFEP-MRVPVSSYSA-N
XLogP1.65
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
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CID 97088714
(2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide
CID 34328305
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 71896042
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94163839
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
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2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457
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CID 43071969
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 114415203
1-methyl-1-(4-methylpentan-2-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The IUPAC name of 2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 100632647) is 2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide.
What is the SMILES notation for 2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The canonical SMILES for 2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide is C[C@@H](NC(=O)C(C)(C)NC(=O)C(F)(F)F)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The InChIKey is PDLHPPWWWCEFEP-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H18F3N3O4/c1-8(9-4-5-11-10(6-9)21-12(23)7-26-11)20-13(24)15(2,3)22-14(25)16(17,18)19/h4-6,8H,7H2,1-3H3,(H,20,24)(H,21,23)(H,22,25)/t8-/m1/s1.
What are the key properties of 2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 373.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 100632647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).