tert-butyl N-[1-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)amino]-1-oxopropan-2-yl]carbamate

C16H22FN3O4 — CID 77456456

IUPACtert-butyl N-[1-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(F)c2c1NCCO2
InChIInChI=1S/C16H22FN3O4/c1-9(19-15(22)24-16(2,3)4)14(21)20-11-6-5-10(17)13-12(11)18-7-8-23-13/h5-6,9,18H,7-8H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyWBPIPTITASNSGA-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl N-[1-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 77456456) has the molecular formula C16H22FN3O4 and a molecular weight of 339.37 g/mol. Its IUPAC name is tert-butyl N-[1-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID77456456
Molecular FormulaC16H22FN3O4
Molecular Weight339.37 g/mol
Exact Mass339.16
IUPAC Nametert-butyl N-[1-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(F)c2c1NCCO2
InChIInChI=1S/C16H22FN3O4/c1-9(19-15(22)24-16(2,3)4)14(21)20-11-6-5-10(17)13-12(11)18-7-8-23-13/h5-6,9,18H,7-8H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyWBPIPTITASNSGA-UHFFFAOYSA-N
XLogP2.48
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate
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tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate
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tert-butyl N-[1-oxo-1-[[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]amino]propan-2-yl]carbamate
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tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-[3,4-dichloro-2-(3-fluoropyridine-2-carbonyl)anilino]-1-oxopropan-2-yl]carbamate
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tert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)amino]-1-oxopropan-2-yl]carbamate (CID 77456456) is tert-butyl N-[1-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)amino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(F)c2c1NCCO2.
What is the InChIKey of tert-butyl N-[1-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is WBPIPTITASNSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O4/c1-9(19-15(22)24-16(2,3)4)14(21)20-11-6-5-10(17)13-12(11)18-7-8-23-13/h5-6,9,18H,7-8H2,1-4H3,(H,19,22)(H,20,21).
What are the key properties of tert-butyl N-[1-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 339.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 77456456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).