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

C18H22F3N3O2 — CID 54579578

IUPACN-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCC1(C)C[C@@](C)(c2cc(NC(=O)C3CC3(F)F)ccc2F)N=C(N)CO1
InChIInChI=1S/C18H22F3N3O2/c1-16(2)9-17(3,24-14(22)8-26-16)11-6-10(4-5-13(11)19)23-15(25)12-7-18(12,20)21/h4-6,12H,7-9H2,1-3H3,(H2,22,24)(H,23,25)/t12?,17-/m0/s1
InChIKeyZVUFZIKAMRLFSC-TYJDENFWSA-N
MW369.39 g/mol
LogP3.19
Rot. Bonds3

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

N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 54579578) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID54579578
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC NameN-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCC1(C)C[C@@](C)(c2cc(NC(=O)C3CC3(F)F)ccc2F)N=C(N)CO1
InChIInChI=1S/C18H22F3N3O2/c1-16(2)9-17(3,24-14(22)8-26-16)11-6-10(4-5-13(11)19)23-15(25)12-7-18(12,20)21/h4-6,12H,7-9H2,1-3H3,(H2,22,24)(H,23,25)/t12?,17-/m0/s1
InChIKeyZVUFZIKAMRLFSC-TYJDENFWSA-N
XLogP3.19
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide (CID 54579578) is N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide is CC1(C)C[C@@](C)(c2cc(NC(=O)C3CC3(F)F)ccc2F)N=C(N)CO1.
What is the InChIKey of N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is ZVUFZIKAMRLFSC-TYJDENFWSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-16(2)9-17(3,24-14(22)8-26-16)11-6-10(4-5-13(11)19)23-15(25)12-7-18(12,20)21/h4-6,12H,7-9H2,1-3H3,(H2,22,24)(H,23,25)/t12?,17-/m0/s1.
What are the key properties of N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide?
N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 369.39 g/mol, XLogP of 3.19, 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-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 54579578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).