5-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine

C17H19ClF3N5O — CID 123724344

IUPAC5-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
SMILESCn1cc(Cl)c(CNc2ccc(F)c(C3(C)N=C(N)COCC3(F)F)c2)n1
InChIInChI=1S/C17H19ClF3N5O/c1-16(17(20,21)9-27-8-15(22)24-16)11-5-10(3-4-13(11)19)23-6-14-12(18)7-26(2)25-14/h3-5,7,23H,6,8-9H2,1-2H3,(H2,22,24)
InChIKeyNSDJPCPFCGIDSZ-UHFFFAOYSA-N
MW401.82 g/mol
LogP3.06
Rot. Bonds4

About 5-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine

5-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine (PubChem CID 123724344) has the molecular formula C17H19ClF3N5O and a molecular weight of 401.82 g/mol. Its IUPAC name is 5-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name5-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
PubChem CID123724344
Molecular FormulaC17H19ClF3N5O
Molecular Weight401.82 g/mol
Exact Mass401.12
IUPAC Name5-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
SMILESCn1cc(Cl)c(CNc2ccc(F)c(C3(C)N=C(N)COCC3(F)F)c2)n1
InChIInChI=1S/C17H19ClF3N5O/c1-16(17(20,21)9-27-8-15(22)24-16)11-5-10(3-4-13(11)19)23-6-14-12(18)7-26(2)25-14/h3-5,7,23H,6,8-9H2,1-2H3,(H2,22,24)
InChIKeyNSDJPCPFCGIDSZ-UHFFFAOYSA-N
XLogP3.06
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-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]-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]-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]-3,5-dichloropyridine-2-carboxamide;formic acid
CID 54577143
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
[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
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
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
N-[3-[(5R)-3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 87411108
(5R)-5-[5-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methyl]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
CID 158829091

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
The IUPAC name of 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) is 5-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine.
What is the SMILES notation for 5-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
The canonical SMILES for 5-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine is Cn1cc(Cl)c(CNc2ccc(F)c(C3(C)N=C(N)COCC3(F)F)c2)n1.
What is the InChIKey of 5-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
The InChIKey is NSDJPCPFCGIDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N5O/c1-16(17(20,21)9-27-8-15(22)24-16)11-5-10(3-4-13(11)19)23-6-14-12(18)7-26(2)25-14/h3-5,7,23H,6,8-9H2,1-2H3,(H2,22,24).
What are the key properties of 5-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
5-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine has a molecular weight of 401.82 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine is sourced from PubChem (CID 123724344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).