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

C16H18F3N3O2 — CID 54576493

IUPACN-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)C3CC3(F)F)ccc2F)CCOCC(N)=N1
InChIInChI=1S/C16H18F3N3O2/c1-15(4-5-24-8-13(20)22-15)10-6-9(2-3-12(10)17)21-14(23)11-7-16(11,18)19/h2-3,6,11H,4-5,7-8H2,1H3,(H2,20,22)(H,21,23)/t11?,15-/m0/s1
InChIKeyANPKVBWYZXEKQL-MHTVFEQDSA-N
MW341.33 g/mol
LogP2.41
Rot. Bonds3

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

N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 54576493) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID54576493
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC NameN-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)C3CC3(F)F)ccc2F)CCOCC(N)=N1
InChIInChI=1S/C16H18F3N3O2/c1-15(4-5-24-8-13(20)22-15)10-6-9(2-3-12(10)17)21-14(23)11-7-16(11,18)19/h2-3,6,11H,4-5,7-8H2,1H3,(H2,20,22)(H,21,23)/t11?,15-/m0/s1
InChIKeyANPKVBWYZXEKQL-MHTVFEQDSA-N
XLogP2.41
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide (CID 54576493) is N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide is C[C@@]1(c2cc(NC(=O)C3CC3(F)F)ccc2F)CCOCC(N)=N1.
What is the InChIKey of N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is ANPKVBWYZXEKQL-MHTVFEQDSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-15(4-5-24-8-13(20)22-15)10-6-9(2-3-12(10)17)21-14(23)11-7-16(11,18)19/h2-3,6,11H,4-5,7-8H2,1H3,(H2,20,22)(H,21,23)/t11?,15-/m0/s1.
What are the key properties of N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide?
N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 341.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 54576493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).