(6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(pyridin-2-ylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

C27H21F2N3O2S — CID 42340972

IUPAC(6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(pyridin-2-ylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
SMILESCc1cc(=O)c(C(=O)NCc2ccccn2)c2n1-c1ccccc1S[C@@H](c1ccc(F)c(F)c1)C2
InChIInChI=1S/C27H21F2N3O2S/c1-16-12-23(33)26(27(34)31-15-18-6-4-5-11-30-18)22-14-25(17-9-10-19(28)20(29)13-17)35-24-8-3-2-7-21(24)32(16)22/h2-13,25H,14-15H2,1H3,(H,31,34)/t25-/m1/s1
InChIKeySWHSJVMENDNQEV-RUZDIDTESA-N
MW489.55 g/mol
LogP5.14
Rot. Bonds4

About (6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(pyridin-2-ylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

(6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(pyridin-2-ylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide (PubChem CID 42340972) has the molecular formula C27H21F2N3O2S and a molecular weight of 489.55 g/mol. Its IUPAC name is (6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(pyridin-2-ylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide.

Molecular Properties

Compound Name(6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(pyridin-2-ylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
PubChem CID42340972
Molecular FormulaC27H21F2N3O2S
Molecular Weight489.55 g/mol
Exact Mass489.13
IUPAC Name(6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(pyridin-2-ylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
SMILESCc1cc(=O)c(C(=O)NCc2ccccn2)c2n1-c1ccccc1S[C@@H](c1ccc(F)c(F)c1)C2
InChIInChI=1S/C27H21F2N3O2S/c1-16-12-23(33)26(27(34)31-15-18-6-4-5-11-30-18)22-14-25(17-9-10-19(28)20(29)13-17)35-24-8-3-2-7-21(24)32(16)22/h2-13,25H,14-15H2,1H3,(H,31,34)/t25-/m1/s1
InChIKeySWHSJVMENDNQEV-RUZDIDTESA-N
XLogP5.14
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(pyridin-2-ylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
CID 45211346
11-methyl-N-[(5-methylpyrazin-2-yl)methyl]-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
CID 45165507
11-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-9-oxo-6-thiophen-3-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
CID 45253140
N-(1,4-dioxan-2-ylmethyl)-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
CID 45252635
(6S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-11-methyl-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
CID 42423901
3-chloro-11-methyl-N-(1,2-oxazol-3-ylmethyl)-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
CID 45211819
3-chloro-N,11-dimethyl-6-(5-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
CID 45184930
(6S)-3-chloro-6-(2-fluorophenyl)-11-methyl-8-(morpholine-4-carbonyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one
CID 26347557
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide
CID 109171642
(6S)-3-chloro-11-methyl-6-(3-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid
CID 125170578
2-(3,4-difluoroanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 108999339
1-(2-methylphenyl)-6-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide
CID 943233

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(pyridin-2-ylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The IUPAC name of (6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(pyridin-2-ylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide (CID 42340972) is (6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(pyridin-2-ylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide.
What is the SMILES notation for (6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(pyridin-2-ylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The canonical SMILES for (6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(pyridin-2-ylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide is Cc1cc(=O)c(C(=O)NCc2ccccn2)c2n1-c1ccccc1S[C@@H](c1ccc(F)c(F)c1)C2.
What is the InChIKey of (6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(pyridin-2-ylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The InChIKey is SWHSJVMENDNQEV-RUZDIDTESA-N. The full InChI is InChI=1S/C27H21F2N3O2S/c1-16-12-23(33)26(27(34)31-15-18-6-4-5-11-30-18)22-14-25(17-9-10-19(28)20(29)13-17)35-24-8-3-2-7-21(24)32(16)22/h2-13,25H,14-15H2,1H3,(H,31,34)/t25-/m1/s1.
What are the key properties of (6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(pyridin-2-ylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
(6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(pyridin-2-ylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(pyridin-2-ylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide is sourced from PubChem (CID 42340972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).