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

About 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

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 (PubChem CID 54577147) has the molecular formula C18H19ClF3N5O4 and a molecular weight of 461.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	54577147
Molecular Formula	C18H19ClF3N5O4
Molecular Weight	461.83 g/mol
Exact Mass	461.11
IUPAC Name	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
SMILES	Cn1cc(Cl)c(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)COCC3(F)F)c2)n1.O=CO
InChI	InChI=1S/C17H17ClF3N5O2.CH2O2/c1-16(17(20,21)8-28-7-13(22)24-16)10-5-9(3-4-12(10)19)23-15(27)14-11(18)6-26(2)25-14;2-1-3/h3-6H,7-8H2,1-2H3,(H2,22,24)(H,23,27);1H,(H,2,3)/t16-;/m1./s1
InChIKey	JXAAIMVTSZTAAX-PKLMIRHRSA-N
XLogP	2.40
TPSA	131.83 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.83
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cn1cc(Cl)c(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)COCC3(F)F)c2)n1.O=CO.

What is the InChIKey of 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?

The InChIKey is JXAAIMVTSZTAAX-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H17ClF3N5O2.CH2O2/c1-16(17(20,21)8-28-7-13(22)24-16)10-5-9(3-4-12(10)19)23-15(27)14-11(18)6-26(2)25-14;2-1-3/h3-6H,7-8H2,1-2H3,(H2,22,24)(H,23,27);1H,(H,2,3)/t16-;/m1./s1.

What are the key properties of 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?

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 has a molecular weight of 461.83 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 54577147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).