7-(1,3-azaphosphet-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one

C18H13ClFN2OPS — CID 164874018

IUPAC7-(1,3-azaphosphet-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2cc(F)c(C3=PC=N3)cc2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H13ClFN2OPS/c19-12-3-1-11(2-4-12)9-22-15-7-13(18-21-10-24-18)14(20)8-16(15)25-6-5-17(22)23/h1-4,7-8,10H,5-6,9H2
InChIKeyOLHZMLLUJYHORC-UHFFFAOYSA-N
MW390.81 g/mol
LogP4.97
Rot. Bonds3

About 7-(1,3-azaphosphet-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one

7-(1,3-azaphosphet-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 164874018) has the molecular formula C18H13ClFN2OPS and a molecular weight of 390.81 g/mol. Its IUPAC name is 7-(1,3-azaphosphet-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-(1,3-azaphosphet-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID164874018
Molecular FormulaC18H13ClFN2OPS
Molecular Weight390.81 g/mol
Exact Mass390.02
IUPAC Name7-(1,3-azaphosphet-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2cc(F)c(C3=PC=N3)cc2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H13ClFN2OPS/c19-12-3-1-11(2-4-12)9-22-15-7-13(18-21-10-24-18)14(20)8-16(15)25-6-5-17(22)23/h1-4,7-8,10H,5-6,9H2
InChIKeyOLHZMLLUJYHORC-UHFFFAOYSA-N
XLogP4.97
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.81
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-azaphosphet-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 7-(1,3-azaphosphet-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one (CID 164874018) is 7-(1,3-azaphosphet-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-(1,3-azaphosphet-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-(1,3-azaphosphet-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one is O=C1CCSc2cc(F)c(C3=PC=N3)cc2N1Cc1ccc(Cl)cc1.
What is the InChIKey of 7-(1,3-azaphosphet-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is OLHZMLLUJYHORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN2OPS/c19-12-3-1-11(2-4-12)9-22-15-7-13(18-21-10-24-18)14(20)8-16(15)25-6-5-17(22)23/h1-4,7-8,10H,5-6,9H2.
What are the key properties of 7-(1,3-azaphosphet-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one?
7-(1,3-azaphosphet-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 390.81 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-azaphosphet-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 164874018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).