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

C18H15Cl2F3N4O2 — CID 54577144

IUPACN-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C18H15Cl2F3N4O2/c1-17(18(22,23)8-29-7-14(24)27-17)11-5-10(2-3-13(11)21)26-16(28)15-12(20)4-9(19)6-25-15/h2-6H,7-8H2,1H3,(H2,24,27)(H,26,28)/t17-/m1/s1
InChIKeyVMVJFSNLYNEMNC-QGZVFWFLSA-N
MW447.24 g/mol
LogP4.02
Rot. Bonds3

About 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

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 (PubChem CID 54577144) has the molecular formula C18H15Cl2F3N4O2 and a molecular weight of 447.24 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]-3,5-dichloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
PubChem CID54577144
Molecular FormulaC18H15Cl2F3N4O2
Molecular Weight447.24 g/mol
Exact Mass446.05
IUPAC NameN-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C18H15Cl2F3N4O2/c1-17(18(22,23)8-29-7-14(24)27-17)11-5-10(2-3-13(11)21)26-16(28)15-12(20)4-9(19)6-25-15/h2-6H,7-8H2,1H3,(H2,24,27)(H,26,28)/t17-/m1/s1
InChIKeyVMVJFSNLYNEMNC-QGZVFWFLSA-N
XLogP4.02
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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]-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]-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]-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-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide
CID 53241934
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-[(4R)-2-amino-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 53240498
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
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-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 54576280
N-[3-[(5R)-3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 54579577
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3-chloropyridine-2-carboxamide
CID 53241711

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]-3,5-dichloropyridine-2-carboxamide?
The IUPAC name of 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) is 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.
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]-3,5-dichloropyridine-2-carboxamide?
The canonical SMILES for 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 is C[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)COCC1(F)F.
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]-3,5-dichloropyridine-2-carboxamide?
The InChIKey is VMVJFSNLYNEMNC-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H15Cl2F3N4O2/c1-17(18(22,23)8-29-7-14(24)27-17)11-5-10(2-3-13(11)21)26-16(28)15-12(20)4-9(19)6-25-15/h2-6H,7-8H2,1H3,(H2,24,27)(H,26,28)/t17-/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]-3,5-dichloropyridine-2-carboxamide?
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 has a molecular weight of 447.24 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3,5-dichloropyridine-2-carboxamide is sourced from PubChem (CID 54577144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).