(5aR,9aS)-N-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide

C17H24FN3O2 — CID 97403371

IUPAC(5aR,9aS)-N-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
SMILESCN1CCO[C@@H]2CN(C(=O)NCc3cccc(F)c3)CC[C@@H]2C1
InChIInChI=1S/C17H24FN3O2/c1-20-7-8-23-16-12-21(6-5-14(16)11-20)17(22)19-10-13-3-2-4-15(18)9-13/h2-4,9,14,16H,5-8,10-12H2,1H3,(H,19,22)/t14-,16-/m1/s1
InChIKeyBDNRCMHAVWLUFB-GDBMZVCRSA-N
MW321.40 g/mol
LogP1.69
Rot. Bonds2

About (5aR,9aS)-N-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide

(5aR,9aS)-N-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide (PubChem CID 97403371) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is (5aR,9aS)-N-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide.

Molecular Properties

Compound Name(5aR,9aS)-N-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
PubChem CID97403371
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name(5aR,9aS)-N-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
SMILESCN1CCO[C@@H]2CN(C(=O)NCc3cccc(F)c3)CC[C@@H]2C1
InChIInChI=1S/C17H24FN3O2/c1-20-7-8-23-16-12-21(6-5-14(16)11-20)17(22)19-10-13-3-2-4-15(18)9-13/h2-4,9,14,16H,5-8,10-12H2,1H3,(H,19,22)/t14-,16-/m1/s1
InChIKeyBDNRCMHAVWLUFB-GDBMZVCRSA-N
XLogP1.69
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-N-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide?
The IUPAC name of (5aR,9aS)-N-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide (CID 97403371) is (5aR,9aS)-N-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide.
What is the SMILES notation for (5aR,9aS)-N-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide?
The canonical SMILES for (5aR,9aS)-N-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide is CN1CCO[C@@H]2CN(C(=O)NCc3cccc(F)c3)CC[C@@H]2C1.
What is the InChIKey of (5aR,9aS)-N-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide?
The InChIKey is BDNRCMHAVWLUFB-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-20-7-8-23-16-12-21(6-5-14(16)11-20)17(22)19-10-13-3-2-4-15(18)9-13/h2-4,9,14,16H,5-8,10-12H2,1H3,(H,19,22)/t14-,16-/m1/s1.
What are the key properties of (5aR,9aS)-N-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide?
(5aR,9aS)-N-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-N-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide is sourced from PubChem (CID 97403371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).