N-[3-[(5S,7S)-3-amino-5-methyl-7-phenyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

C24H22ClFN4O2 — CID 54578013

IUPACN-[3-[(5S,7S)-3-amino-5-methyl-7-phenyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C[C@@H](c2ccccc2)OCC(N)=N1
InChIInChI=1S/C24H22ClFN4O2/c1-24(12-21(32-14-22(27)30-24)15-5-3-2-4-6-15)18-11-17(8-9-19(18)26)29-23(31)20-10-7-16(25)13-28-20/h2-11,13,21H,12,14H2,1H3,(H2,27,30)(H,29,31)/t21-,24-/m0/s1
InChIKeyPURLBWRUJVTQEN-URXFXBBRSA-N
MW452.92 g/mol
LogP4.86
Rot. Bonds4

About N-[3-[(5S,7S)-3-amino-5-methyl-7-phenyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

N-[3-[(5S,7S)-3-amino-5-methyl-7-phenyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 54578013) has the molecular formula C24H22ClFN4O2 and a molecular weight of 452.92 g/mol. Its IUPAC name is N-[3-[(5S,7S)-3-amino-5-methyl-7-phenyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(5S,7S)-3-amino-5-methyl-7-phenyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
PubChem CID54578013
Molecular FormulaC24H22ClFN4O2
Molecular Weight452.92 g/mol
Exact Mass452.14
IUPAC NameN-[3-[(5S,7S)-3-amino-5-methyl-7-phenyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C[C@@H](c2ccccc2)OCC(N)=N1
InChIInChI=1S/C24H22ClFN4O2/c1-24(12-21(32-14-22(27)30-24)15-5-3-2-4-6-15)18-11-17(8-9-19(18)26)29-23(31)20-10-7-16(25)13-28-20/h2-11,13,21H,12,14H2,1H3,(H2,27,30)(H,29,31)/t21-,24-/m0/s1
InChIKeyPURLBWRUJVTQEN-URXFXBBRSA-N
XLogP4.86
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(5S,7S)-3-amino-5-methyl-7-phenyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5S,7S)-3-amino-5-methyl-7-phenyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(5S,7S)-3-amino-5-methyl-7-phenyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (CID 54578013) is N-[3-[(5S,7S)-3-amino-5-methyl-7-phenyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(5S,7S)-3-amino-5-methyl-7-phenyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(5S,7S)-3-amino-5-methyl-7-phenyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C[C@@H](c2ccccc2)OCC(N)=N1.
What is the InChIKey of N-[3-[(5S,7S)-3-amino-5-methyl-7-phenyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is PURLBWRUJVTQEN-URXFXBBRSA-N. The full InChI is InChI=1S/C24H22ClFN4O2/c1-24(12-21(32-14-22(27)30-24)15-5-3-2-4-6-15)18-11-17(8-9-19(18)26)29-23(31)20-10-7-16(25)13-28-20/h2-11,13,21H,12,14H2,1H3,(H2,27,30)(H,29,31)/t21-,24-/m0/s1.
What are the key properties of N-[3-[(5S,7S)-3-amino-5-methyl-7-phenyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(5S,7S)-3-amino-5-methyl-7-phenyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 452.92 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5S,7S)-3-amino-5-methyl-7-phenyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 54578013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).