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

C17H21F4N3O2 — CID 54576492

IUPACN-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide
SMILESCC1(C)C[C@@](C)(c2cc(NC(=O)CC(F)(F)F)ccc2F)N=C(N)CO1
InChIInChI=1S/C17H21F4N3O2/c1-15(2)9-16(3,24-13(22)8-26-15)11-6-10(4-5-12(11)18)23-14(25)7-17(19,20)21/h4-6H,7-9H2,1-3H3,(H2,22,24)(H,23,25)/t16-/m0/s1
InChIKeyLXQWXPLPUNZNME-INIZCTEOSA-N
MW375.37 g/mol
LogP3.49
Rot. Bonds3

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

N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide (PubChem CID 54576492) has the molecular formula C17H21F4N3O2 and a molecular weight of 375.37 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]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide
PubChem CID54576492
Molecular FormulaC17H21F4N3O2
Molecular Weight375.37 g/mol
Exact Mass375.16
IUPAC NameN-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide
SMILESCC1(C)C[C@@](C)(c2cc(NC(=O)CC(F)(F)F)ccc2F)N=C(N)CO1
InChIInChI=1S/C17H21F4N3O2/c1-15(2)9-16(3,24-13(22)8-26-15)11-6-10(4-5-12(11)18)23-14(25)7-17(19,20)21/h4-6H,7-9H2,1-3H3,(H2,22,24)(H,23,25)/t16-/m0/s1
InChIKeyLXQWXPLPUNZNME-INIZCTEOSA-N
XLogP3.49
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide (CID 54576492) is N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide.
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]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide is CC1(C)C[C@@](C)(c2cc(NC(=O)CC(F)(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]-3,3,3-trifluoropropanamide?
The InChIKey is LXQWXPLPUNZNME-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21F4N3O2/c1-15(2)9-16(3,24-13(22)8-26-15)11-6-10(4-5-12(11)18)23-14(25)7-17(19,20)21/h4-6H,7-9H2,1-3H3,(H2,22,24)(H,23,25)/t16-/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]-3,3,3-trifluoropropanamide?
N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide has a molecular weight of 375.37 g/mol, XLogP of 3.49, 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]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 54576492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).