[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl 1-(difluoromethyl)pyrazole-3-carboxylate

C18H16F5N5O4 — CID 140572469

IUPAC[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl 1-(difluoromethyl)pyrazole-3-carboxylate
SMILESCC1(c2cc(NC(=O)OC(=O)c3ccn(C(F)F)n3)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C18H16F5N5O4/c1-17(18(22,23)8-31-7-13(24)26-17)10-6-9(2-3-11(10)19)25-16(30)32-14(29)12-4-5-28(27-12)15(20)21/h2-6,15H,7-8H2,1H3,(H2,24,26)(H,25,30)
InChIKeyBSLXXTKAEOXVSA-UHFFFAOYSA-N
MW461.35 g/mol
LogP3.04
Rot. Bonds4

About [3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl 1-(difluoromethyl)pyrazole-3-carboxylate

[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl 1-(difluoromethyl)pyrazole-3-carboxylate (PubChem CID 140572469) has the molecular formula C18H16F5N5O4 and a molecular weight of 461.35 g/mol. Its IUPAC name is [3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl 1-(difluoromethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl 1-(difluoromethyl)pyrazole-3-carboxylate
PubChem CID140572469
Molecular FormulaC18H16F5N5O4
Molecular Weight461.35 g/mol
Exact Mass461.11
IUPAC Name[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl 1-(difluoromethyl)pyrazole-3-carboxylate
SMILESCC1(c2cc(NC(=O)OC(=O)c3ccn(C(F)F)n3)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C18H16F5N5O4/c1-17(18(22,23)8-31-7-13(24)26-17)10-6-9(2-3-11(10)19)25-16(30)32-14(29)12-4-5-28(27-12)15(20)21/h2-6,15H,7-8H2,1H3,(H2,24,26)(H,25,30)
InChIKeyBSLXXTKAEOXVSA-UHFFFAOYSA-N
XLogP3.04
TPSA120.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl 1-(difluoromethyl)pyrazole-3-carboxylate with MolForge

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Related Compounds

N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide;formic acid
CID 54577356
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 53241206
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 87410791
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4-chloro-1-methylpyrazole-3-carboxamide;formic acid
CID 54577147
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 54577144
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide
CID 162589759
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide;formic acid
CID 54578014
6-[[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl]pyridine-3-carboxylic acid;formic acid
CID 67467717
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide
CID 54579366
N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-1-(difluoromethyl)pyrazole-3-carboxamide
CID 123472948
1-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3-methoxybutan-2-one
CID 58563133
5-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
CID 123724344

Frequently Asked Questions

What is the IUPAC name of [3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl 1-(difluoromethyl)pyrazole-3-carboxylate?
The IUPAC name of [3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl 1-(difluoromethyl)pyrazole-3-carboxylate (CID 140572469) is [3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl 1-(difluoromethyl)pyrazole-3-carboxylate.
What is the SMILES notation for [3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl 1-(difluoromethyl)pyrazole-3-carboxylate?
The canonical SMILES for [3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl 1-(difluoromethyl)pyrazole-3-carboxylate is CC1(c2cc(NC(=O)OC(=O)c3ccn(C(F)F)n3)ccc2F)N=C(N)COCC1(F)F.
What is the InChIKey of [3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl 1-(difluoromethyl)pyrazole-3-carboxylate?
The InChIKey is BSLXXTKAEOXVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5N5O4/c1-17(18(22,23)8-31-7-13(24)26-17)10-6-9(2-3-11(10)19)25-16(30)32-14(29)12-4-5-28(27-12)15(20)21/h2-6,15H,7-8H2,1H3,(H2,24,26)(H,25,30).
What are the key properties of [3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl 1-(difluoromethyl)pyrazole-3-carboxylate?
[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl 1-(difluoromethyl)pyrazole-3-carboxylate has a molecular weight of 461.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl 1-(difluoromethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 140572469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).