(6S)-3-chloro-6-(2-fluorophenyl)-11-methyl-8-(morpholine-4-carbonyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one

C25H22ClFN2O3S — CID 26347557

IUPAC(6S)-3-chloro-6-(2-fluorophenyl)-11-methyl-8-(morpholine-4-carbonyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one
SMILESCc1cc(=O)c(C(=O)N2CCOCC2)c2n1-c1ccc(Cl)cc1S[C@H](c1ccccc1F)C2
InChIInChI=1S/C25H22ClFN2O3S/c1-15-12-21(30)24(25(31)28-8-10-32-11-9-28)20-14-22(17-4-2-3-5-18(17)27)33-23-13-16(26)6-7-19(23)29(15)20/h2-7,12-13,22H,8-11,14H2,1H3/t22-/m0/s1
InChIKeyDMORFGXNUXSLQY-QFIPXVFZSA-N
MW484.98 g/mol
LogP4.80
Rot. Bonds2

About (6S)-3-chloro-6-(2-fluorophenyl)-11-methyl-8-(morpholine-4-carbonyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one

(6S)-3-chloro-6-(2-fluorophenyl)-11-methyl-8-(morpholine-4-carbonyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one (PubChem CID 26347557) has the molecular formula C25H22ClFN2O3S and a molecular weight of 484.98 g/mol. Its IUPAC name is (6S)-3-chloro-6-(2-fluorophenyl)-11-methyl-8-(morpholine-4-carbonyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one.

Molecular Properties

Compound Name(6S)-3-chloro-6-(2-fluorophenyl)-11-methyl-8-(morpholine-4-carbonyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one
PubChem CID26347557
Molecular FormulaC25H22ClFN2O3S
Molecular Weight484.98 g/mol
Exact Mass484.10
IUPAC Name(6S)-3-chloro-6-(2-fluorophenyl)-11-methyl-8-(morpholine-4-carbonyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one
SMILESCc1cc(=O)c(C(=O)N2CCOCC2)c2n1-c1ccc(Cl)cc1S[C@H](c1ccccc1F)C2
InChIInChI=1S/C25H22ClFN2O3S/c1-15-12-21(30)24(25(31)28-8-10-32-11-9-28)20-14-22(17-4-2-3-5-18(17)27)33-23-13-16(26)6-7-19(23)29(15)20/h2-7,12-13,22H,8-11,14H2,1H3/t22-/m0/s1
InChIKeyDMORFGXNUXSLQY-QFIPXVFZSA-N
XLogP4.80
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-3-chloro-6-(2-fluorophenyl)-11-methyl-8-(morpholine-4-carbonyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one
CID 26347560
8-(azepane-1-carbonyl)-3-chloro-11-methyl-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one
CID 45250024
(2,6-difluorophenyl)-morpholin-4-ylmethanone
CID 532216
(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
(2-chloro-6-fluorophenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 36944785
ethane;(2-fluoro-5-methylphenyl)-morpholin-4-ylmethanone
CID 145081702
(4R)-4-(2-chlorophenyl)-6-methyl-5-(morpholine-4-carbonyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 40563254
(2-fluoro-6-methoxyphenyl)-morpholin-4-ylmethanone
CID 65432492
(2-hydroxy-6-methylphenyl)-morpholin-4-ylmethanone
CID 162422305
(6S)-6-(2-fluorophenyl)-4-methyl-3-(3-methylbutyl)-5-(morpholine-4-carbonyl)-1,6-dihydropyrimidin-2-one
CID 9292544
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 21367728
4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
CID 42678327

Frequently Asked Questions

What is the IUPAC name of (6S)-3-chloro-6-(2-fluorophenyl)-11-methyl-8-(morpholine-4-carbonyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one?
The IUPAC name of (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) is (6S)-3-chloro-6-(2-fluorophenyl)-11-methyl-8-(morpholine-4-carbonyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one.
What is the SMILES notation for (6S)-3-chloro-6-(2-fluorophenyl)-11-methyl-8-(morpholine-4-carbonyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one?
The canonical SMILES for (6S)-3-chloro-6-(2-fluorophenyl)-11-methyl-8-(morpholine-4-carbonyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one is Cc1cc(=O)c(C(=O)N2CCOCC2)c2n1-c1ccc(Cl)cc1S[C@H](c1ccccc1F)C2.
What is the InChIKey of (6S)-3-chloro-6-(2-fluorophenyl)-11-methyl-8-(morpholine-4-carbonyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one?
The InChIKey is DMORFGXNUXSLQY-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22ClFN2O3S/c1-15-12-21(30)24(25(31)28-8-10-32-11-9-28)20-14-22(17-4-2-3-5-18(17)27)33-23-13-16(26)6-7-19(23)29(15)20/h2-7,12-13,22H,8-11,14H2,1H3/t22-/m0/s1.
What are the key properties of (6S)-3-chloro-6-(2-fluorophenyl)-11-methyl-8-(morpholine-4-carbonyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one?
(6S)-3-chloro-6-(2-fluorophenyl)-11-methyl-8-(morpholine-4-carbonyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one has a molecular weight of 484.98 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-chloro-6-(2-fluorophenyl)-11-methyl-8-(morpholine-4-carbonyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one is sourced from PubChem (CID 26347557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).