8-fluoro-5-[(4-phenoxyphenyl)methyl]-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one

C25H22FNO2S — CID 164874372

IUPAC8-fluoro-5-[(4-phenoxyphenyl)methyl]-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESC=C(C)c1cc2c(cc1F)SCCC(=O)N2Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H22FNO2S/c1-17(2)21-14-23-24(15-22(21)26)30-13-12-25(28)27(23)16-18-8-10-20(11-9-18)29-19-6-4-3-5-7-19/h3-11,14-15H,1,12-13,16H2,2H3
InChIKeyHMQBWRZRSUWDOM-UHFFFAOYSA-N
MW419.52 g/mol
LogP6.68
Rot. Bonds5

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

8-fluoro-5-[(4-phenoxyphenyl)methyl]-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 164874372) has the molecular formula C25H22FNO2S and a molecular weight of 419.52 g/mol. Its IUPAC name is 8-fluoro-5-[(4-phenoxyphenyl)methyl]-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name8-fluoro-5-[(4-phenoxyphenyl)methyl]-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID164874372
Molecular FormulaC25H22FNO2S
Molecular Weight419.52 g/mol
Exact Mass419.14
IUPAC Name8-fluoro-5-[(4-phenoxyphenyl)methyl]-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESC=C(C)c1cc2c(cc1F)SCCC(=O)N2Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H22FNO2S/c1-17(2)21-14-23-24(15-22(21)26)30-13-12-25(28)27(23)16-18-8-10-20(11-9-18)29-19-6-4-3-5-7-19/h3-11,14-15H,1,12-13,16H2,2H3
InChIKeyHMQBWRZRSUWDOM-UHFFFAOYSA-N
XLogP6.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5-[(4-phenoxyphenyl)methyl]-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 8-fluoro-5-[(4-phenoxyphenyl)methyl]-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 164874372) is 8-fluoro-5-[(4-phenoxyphenyl)methyl]-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 8-fluoro-5-[(4-phenoxyphenyl)methyl]-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 8-fluoro-5-[(4-phenoxyphenyl)methyl]-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one is C=C(C)c1cc2c(cc1F)SCCC(=O)N2Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 8-fluoro-5-[(4-phenoxyphenyl)methyl]-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is HMQBWRZRSUWDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO2S/c1-17(2)21-14-23-24(15-22(21)26)30-13-12-25(28)27(23)16-18-8-10-20(11-9-18)29-19-6-4-3-5-7-19/h3-11,14-15H,1,12-13,16H2,2H3.
What are the key properties of 8-fluoro-5-[(4-phenoxyphenyl)methyl]-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one?
8-fluoro-5-[(4-phenoxyphenyl)methyl]-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 419.52 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-[(4-phenoxyphenyl)methyl]-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 164874372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).