(5aS,9aS)-8-[(4-chloro-3-fluorophenyl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one

C15H18ClFN2O2 — CID 124790059

IUPAC(5aS,9aS)-8-[(4-chloro-3-fluorophenyl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1NCCO[C@@H]2CN(Cc3ccc(Cl)c(F)c3)CC[C@H]12
InChIInChI=1S/C15H18ClFN2O2/c16-12-2-1-10(7-13(12)17)8-19-5-3-11-14(9-19)21-6-4-18-15(11)20/h1-2,7,11,14H,3-6,8-9H2,(H,18,20)/t11-,14+/m0/s1
InChIKeyKRUMHEZRLPAKSX-SMDDNHRTSA-N
MW312.77 g/mol
LogP1.82
Rot. Bonds2

About (5aS,9aS)-8-[(4-chloro-3-fluorophenyl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one

(5aS,9aS)-8-[(4-chloro-3-fluorophenyl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 124790059) has the molecular formula C15H18ClFN2O2 and a molecular weight of 312.77 g/mol. Its IUPAC name is (5aS,9aS)-8-[(4-chloro-3-fluorophenyl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(5aS,9aS)-8-[(4-chloro-3-fluorophenyl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID124790059
Molecular FormulaC15H18ClFN2O2
Molecular Weight312.77 g/mol
Exact Mass312.10
IUPAC Name(5aS,9aS)-8-[(4-chloro-3-fluorophenyl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1NCCO[C@@H]2CN(Cc3ccc(Cl)c(F)c3)CC[C@H]12
InChIInChI=1S/C15H18ClFN2O2/c16-12-2-1-10(7-13(12)17)8-19-5-3-11-14(9-19)21-6-4-18-15(11)20/h1-2,7,11,14H,3-6,8-9H2,(H,18,20)/t11-,14+/m0/s1
InChIKeyKRUMHEZRLPAKSX-SMDDNHRTSA-N
XLogP1.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5aS,9aS)-8-[(4-chloro-3-fluorophenyl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one with MolForge

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Related Compounds

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[(4aS,7aR)-6-[(4-chloro-3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone
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(3aS,6aS)-5-[(4-chloro-3-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
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Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-8-[(4-chloro-3-fluorophenyl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The IUPAC name of (5aS,9aS)-8-[(4-chloro-3-fluorophenyl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one (CID 124790059) is (5aS,9aS)-8-[(4-chloro-3-fluorophenyl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for (5aS,9aS)-8-[(4-chloro-3-fluorophenyl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The canonical SMILES for (5aS,9aS)-8-[(4-chloro-3-fluorophenyl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one is O=C1NCCO[C@@H]2CN(Cc3ccc(Cl)c(F)c3)CC[C@H]12.
What is the InChIKey of (5aS,9aS)-8-[(4-chloro-3-fluorophenyl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is KRUMHEZRLPAKSX-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H18ClFN2O2/c16-12-2-1-10(7-13(12)17)8-19-5-3-11-14(9-19)21-6-4-18-15(11)20/h1-2,7,11,14H,3-6,8-9H2,(H,18,20)/t11-,14+/m0/s1.
What are the key properties of (5aS,9aS)-8-[(4-chloro-3-fluorophenyl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
(5aS,9aS)-8-[(4-chloro-3-fluorophenyl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one has a molecular weight of 312.77 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-8-[(4-chloro-3-fluorophenyl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 124790059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).