tert-butyl N-[(Z)-(1-cyclopropyl-6,7,8-trifluoro-2-oxo-3,1-benzoxazin-4-ylidene)amino]carbamate

C16H16F3N3O4 — CID 11280175

IUPACtert-butyl N-[(Z)-(1-cyclopropyl-6,7,8-trifluoro-2-oxo-3,1-benzoxazin-4-ylidene)amino]carbamate
SMILESCC(C)(C)OC(=O)N/N=c1\oc(=O)n(C2CC2)c2c(F)c(F)c(F)cc12
InChIInChI=1S/C16H16F3N3O4/c1-16(2,3)26-14(23)21-20-13-8-6-9(17)10(18)11(19)12(8)22(7-4-5-7)15(24)25-13/h6-7H,4-5H2,1-3H3,(H,21,23)/b20-13-
InChIKeyAAKHUHOFIRKBKS-MOSHPQCFSA-N
MW371.32 g/mol
LogP2.69
Rot. Bonds2

About tert-butyl N-[(Z)-(1-cyclopropyl-6,7,8-trifluoro-2-oxo-3,1-benzoxazin-4-ylidene)amino]carbamate

tert-butyl N-[(Z)-(1-cyclopropyl-6,7,8-trifluoro-2-oxo-3,1-benzoxazin-4-ylidene)amino]carbamate (PubChem CID 11280175) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is tert-butyl N-[(Z)-(1-cyclopropyl-6,7,8-trifluoro-2-oxo-3,1-benzoxazin-4-ylidene)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-(1-cyclopropyl-6,7,8-trifluoro-2-oxo-3,1-benzoxazin-4-ylidene)amino]carbamate
PubChem CID11280175
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Nametert-butyl N-[(Z)-(1-cyclopropyl-6,7,8-trifluoro-2-oxo-3,1-benzoxazin-4-ylidene)amino]carbamate
SMILESCC(C)(C)OC(=O)N/N=c1\oc(=O)n(C2CC2)c2c(F)c(F)c(F)cc12
InChIInChI=1S/C16H16F3N3O4/c1-16(2,3)26-14(23)21-20-13-8-6-9(17)10(18)11(19)12(8)22(7-4-5-7)15(24)25-13/h6-7H,4-5H2,1-3H3,(H,21,23)/b20-13-
InChIKeyAAKHUHOFIRKBKS-MOSHPQCFSA-N
XLogP2.69
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(Z)-(1-cyclopropyl-6,7,8-trifluoro-2-oxo-3,1-benzoxazin-4-ylidene)amino]carbamate with MolForge

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Related Compounds

tert-butyl N-(8-chloro-1-cyclopropyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)carbamate
CID 11440606
tert-butyl N-[(7-bromo-1-cyclopropyl-3,6-difluoro-8-methyl-2-oxoquinolin-4-yl)methyl]carbamate
CID 155935423
tert-butyl N-[[1-(1-cyclopropyl-4-ethenyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamate
CID 130287842
1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 142633412
tert-butyl N-[(1-cyclopropylpiperidin-4-ylidene)amino]carbamate
CID 67160005
tert-butyl N-[[1-cyclopropyl-3,6-difluoro-8-methyl-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoquinolin-4-yl]methyl]carbamate
CID 155935424
tert-butyl N-[8-chloro-1-cyclopropyl-6-fluoro-7-[3-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamate
CID 69071914
tert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate
CID 129196050
tert-butyl N-[(4-methylcyclohexylidene)amino]carbamate
CID 3505257
tert-butyl N-[[8-cyano-1-cyclopropyl-6-fluoro-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinolin-4-yl]methyl]carbamate
CID 130287929
tert-butyl N-[8-chloro-1-cyclopropyl-6-fluoro-7-[(3Z)-3-hydroxyiminopyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamate
CID 140504615
tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-3,8-dimethyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate
CID 130287826

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-(1-cyclopropyl-6,7,8-trifluoro-2-oxo-3,1-benzoxazin-4-ylidene)amino]carbamate?
The IUPAC name of tert-butyl N-[(Z)-(1-cyclopropyl-6,7,8-trifluoro-2-oxo-3,1-benzoxazin-4-ylidene)amino]carbamate (CID 11280175) is tert-butyl N-[(Z)-(1-cyclopropyl-6,7,8-trifluoro-2-oxo-3,1-benzoxazin-4-ylidene)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-(1-cyclopropyl-6,7,8-trifluoro-2-oxo-3,1-benzoxazin-4-ylidene)amino]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-(1-cyclopropyl-6,7,8-trifluoro-2-oxo-3,1-benzoxazin-4-ylidene)amino]carbamate is CC(C)(C)OC(=O)N/N=c1\oc(=O)n(C2CC2)c2c(F)c(F)c(F)cc12.
What is the InChIKey of tert-butyl N-[(Z)-(1-cyclopropyl-6,7,8-trifluoro-2-oxo-3,1-benzoxazin-4-ylidene)amino]carbamate?
The InChIKey is AAKHUHOFIRKBKS-MOSHPQCFSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c1-16(2,3)26-14(23)21-20-13-8-6-9(17)10(18)11(19)12(8)22(7-4-5-7)15(24)25-13/h6-7H,4-5H2,1-3H3,(H,21,23)/b20-13-.
What are the key properties of tert-butyl N-[(Z)-(1-cyclopropyl-6,7,8-trifluoro-2-oxo-3,1-benzoxazin-4-ylidene)amino]carbamate?
tert-butyl N-[(Z)-(1-cyclopropyl-6,7,8-trifluoro-2-oxo-3,1-benzoxazin-4-ylidene)amino]carbamate has a molecular weight of 371.32 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-(1-cyclopropyl-6,7,8-trifluoro-2-oxo-3,1-benzoxazin-4-ylidene)amino]carbamate is sourced from PubChem (CID 11280175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).