4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one

C14H12ClFN2O2 — CID 143212091

IUPAC4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one
SMILESN[C@@H](F)C1(C#CC2CC2)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H12ClFN2O2/c15-9-3-4-11-10(7-9)14(12(16)17,20-13(19)18-11)6-5-8-1-2-8/h3-4,7-8,12H,1-2,17H2,(H,18,19)/t12-,14?/m1/s1
InChIKeyHFLJAJRILBVWAE-PUODRLBUSA-N
MW294.71 g/mol
LogP2.77
Rot. Bonds1

About 4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one

4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one (PubChem CID 143212091) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one
PubChem CID143212091
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one
SMILESN[C@@H](F)C1(C#CC2CC2)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H12ClFN2O2/c15-9-3-4-11-10(7-9)14(12(16)17,20-13(19)18-11)6-5-8-1-2-8/h3-4,7-8,12H,1-2,17H2,(H,18,19)/t12-,14?/m1/s1
InChIKeyHFLJAJRILBVWAE-PUODRLBUSA-N
XLogP2.77
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one with MolForge

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Related Compounds

(E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 175206874
(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine
CID 167538689
6-chloro-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 20671905
7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 22013716
6-chloro-4-(2-cyclopropylethenyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 72630986
(4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 76966651
2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline
CID 20829776
6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one
CID 11854333
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 67131259
7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 18387398
6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one
CID 72646780
(4R)-4-(4-cyclopropylbuta-1,3-diynyl)-5,6-difluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 53472661

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of 4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one (CID 143212091) is 4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one is N[C@@H](F)C1(C#CC2CC2)OC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is HFLJAJRILBVWAE-PUODRLBUSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c15-9-3-4-11-10(7-9)14(12(16)17,20-13(19)18-11)6-5-8-1-2-8/h3-4,7-8,12H,1-2,17H2,(H,18,19)/t12-,14?/m1/s1.
What are the key properties of 4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one?
4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 294.71 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 143212091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).