5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C23H22ClF3N6O3S — CID 164873955

IUPAC5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCN1CC(n2nnc(-c3cc4c(cc3F)S(=O)(=O)CCC(=O)N4Cc3ccc(Cl)cc3)n2)CC(F)(F)C1
InChIInChI=1S/C23H22ClF3N6O3S/c1-31-12-16(10-23(26,27)13-31)33-29-22(28-30-33)17-8-19-20(9-18(17)25)37(35,36)7-6-21(34)32(19)11-14-2-4-15(24)5-3-14/h2-5,8-9,16H,6-7,10-13H2,1H3
InChIKeyOKBKCXIECKBPLQ-UHFFFAOYSA-N
MW554.98 g/mol
LogP3.36
Rot. Bonds4

About 5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 164873955) has the molecular formula C23H22ClF3N6O3S and a molecular weight of 554.98 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID164873955
Molecular FormulaC23H22ClF3N6O3S
Molecular Weight554.98 g/mol
Exact Mass554.11
IUPAC Name5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCN1CC(n2nnc(-c3cc4c(cc3F)S(=O)(=O)CCC(=O)N4Cc3ccc(Cl)cc3)n2)CC(F)(F)C1
InChIInChI=1S/C23H22ClF3N6O3S/c1-31-12-16(10-23(26,27)13-31)33-29-22(28-30-33)17-8-19-20(9-18(17)25)37(35,36)7-6-21(34)32(19)11-14-2-4-15(24)5-3-14/h2-5,8-9,16H,6-7,10-13H2,1H3
InChIKeyOKBKCXIECKBPLQ-UHFFFAOYSA-N
XLogP3.36
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.98
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 164873955) is 5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is CN1CC(n2nnc(-c3cc4c(cc3F)S(=O)(=O)CCC(=O)N4Cc3ccc(Cl)cc3)n2)CC(F)(F)C1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is OKBKCXIECKBPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O3S/c1-31-12-16(10-23(26,27)13-31)33-29-22(28-30-33)17-8-19-20(9-18(17)25)37(35,36)7-6-21(34)32(19)11-14-2-4-15(24)5-3-14/h2-5,8-9,16H,6-7,10-13H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 554.98 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 164873955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).