5-[(2-fluorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C29H30FN3O3S — CID 6619492

IUPAC5-[(2-fluorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC1CCCCN1CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O
InChIInChI=1S/C29H30FN3O3S/c1-20-8-6-7-16-32(20)17-15-31-28(34)21-13-14-27-25(18-21)33(19-22-9-2-4-11-24(22)30)29(35)23-10-3-5-12-26(23)37(27)36/h2-5,9-14,18,20H,6-8,15-17,19H2,1H3,(H,31,34)
InChIKeyQXJZJTVRRJJGAB-UHFFFAOYSA-N
MW519.64 g/mol
LogP4.76
Rot. Bonds6

About 5-[(2-fluorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(2-fluorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 6619492) has the molecular formula C29H30FN3O3S and a molecular weight of 519.64 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID6619492
Molecular FormulaC29H30FN3O3S
Molecular Weight519.64 g/mol
Exact Mass519.20
IUPAC Name5-[(2-fluorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC1CCCCN1CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O
InChIInChI=1S/C29H30FN3O3S/c1-20-8-6-7-16-32(20)17-15-31-28(34)21-13-14-27-25(18-21)33(19-22-9-2-4-11-24(22)30)29(35)23-10-3-5-12-26(23)37(27)36/h2-5,9-14,18,20H,6-8,15-17,19H2,1H3,(H,31,34)
InChIKeyQXJZJTVRRJJGAB-UHFFFAOYSA-N
XLogP4.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(11S)-5-[(2,5-dimethylphenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663068
(11S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 129428533
N-[3-(2-ethylpiperidin-1-yl)propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860958
N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255340
(11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662796
5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3512872
N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860899
5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 95712987
(11R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98463651
(11S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98207912
(11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98212027
(11R)-5-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663132

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 6619492) is 5-[(2-fluorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CC1CCCCN1CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is QXJZJTVRRJJGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3S/c1-20-8-6-7-16-32(20)17-15-31-28(34)21-13-14-27-25(18-21)33(19-22-9-2-4-11-24(22)30)29(35)23-10-3-5-12-26(23)37(27)36/h2-5,9-14,18,20H,6-8,15-17,19H2,1H3,(H,31,34).
What are the key properties of 5-[(2-fluorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(2-fluorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 519.64 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 6619492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).