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

C19H23F4N3O2 — CID 54576490

IUPACN-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC1(C)C[C@@](C)(c2cc(NC(=O)C3(C(F)(F)F)CC3)ccc2F)N=C(N)CO1
InChIInChI=1S/C19H23F4N3O2/c1-16(2)10-17(3,26-14(24)9-28-16)12-8-11(4-5-13(12)20)25-15(27)18(6-7-18)19(21,22)23/h4-5,8H,6-7,9-10H2,1-3H3,(H2,24,26)(H,25,27)/t17-/m0/s1
InChIKeyOHKUEQNAZQTJLT-KRWDZBQOSA-N
MW401.40 g/mol
LogP3.88
Rot. Bonds3

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

N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 54576490) has the molecular formula C19H23F4N3O2 and a molecular weight of 401.40 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]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID54576490
Molecular FormulaC19H23F4N3O2
Molecular Weight401.40 g/mol
Exact Mass401.17
IUPAC NameN-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC1(C)C[C@@](C)(c2cc(NC(=O)C3(C(F)(F)F)CC3)ccc2F)N=C(N)CO1
InChIInChI=1S/C19H23F4N3O2/c1-16(2)10-17(3,26-14(24)9-28-16)12-8-11(4-5-13(12)20)25-15(27)18(6-7-18)19(21,22)23/h4-5,8H,6-7,9-10H2,1-3H3,(H2,24,26)(H,25,27)/t17-/m0/s1
InChIKeyOHKUEQNAZQTJLT-KRWDZBQOSA-N
XLogP3.88
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.88
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]-1-(trifluoromethyl)cyclopropane-1-carboxamide with MolForge

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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]-1-(trifluoromethyl)cyclopropane-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]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 54576490) is N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-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]-1-(trifluoromethyl)cyclopropane-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]-1-(trifluoromethyl)cyclopropane-1-carboxamide is CC1(C)C[C@@](C)(c2cc(NC(=O)C3(C(F)(F)F)CC3)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]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is OHKUEQNAZQTJLT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23F4N3O2/c1-16(2)10-17(3,26-14(24)9-28-16)12-8-11(4-5-13(12)20)25-15(27)18(6-7-18)19(21,22)23/h4-5,8H,6-7,9-10H2,1-3H3,(H2,24,26)(H,25,27)/t17-/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]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 401.40 g/mol, XLogP of 3.88, 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]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 54576490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).