(5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione

C23H24ClF3N2OS — CID 159711744

IUPAC(5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione
SMILESCC1(C)OCC(=S)N[C@](C)(c2cc(CC3CCc4cc(Cl)cnc43)ccc2F)C1(F)F
InChIInChI=1S/C23H24ClF3N2OS/c1-21(2)23(26,27)22(3,29-19(31)12-30-21)17-9-13(4-7-18(17)25)8-14-5-6-15-10-16(24)11-28-20(14)15/h4,7,9-11,14H,5-6,8,12H2,1-3H3,(H,29,31)/t14?,22-/m1/s1
InChIKeyMYXRDXAKWDFIGC-PSRIUPCASA-N
MW468.97 g/mol
LogP5.72
Rot. Bonds3

About (5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione

(5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione (PubChem CID 159711744) has the molecular formula C23H24ClF3N2OS and a molecular weight of 468.97 g/mol. Its IUPAC name is (5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione.

Molecular Properties

Compound Name(5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione
PubChem CID159711744
Molecular FormulaC23H24ClF3N2OS
Molecular Weight468.97 g/mol
Exact Mass468.12
IUPAC Name(5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione
SMILESCC1(C)OCC(=S)N[C@](C)(c2cc(CC3CCc4cc(Cl)cnc43)ccc2F)C1(F)F
InChIInChI=1S/C23H24ClF3N2OS/c1-21(2)23(26,27)22(3,29-19(31)12-30-21)17-9-13(4-7-18(17)25)8-14-5-6-15-10-16(24)11-28-20(14)15/h4,7,9-11,14H,5-6,8,12H2,1-3H3,(H,29,31)/t14?,22-/m1/s1
InChIKeyMYXRDXAKWDFIGC-PSRIUPCASA-N
XLogP5.72
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.97
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione 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

(5R)-5-[5-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methyl]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
CID 158829091
(5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylmethyl)phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
CID 149142059
5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione
CID 88898095
(7S)-3-chloro-7-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 118282262
(5R)-5-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
CID 66558613
5-(difluoromethoxy)-N-[4-fluoro-3-(5,7,7-trimethyl-3-sulfanylidene-1,4-oxazepan-5-yl)phenyl]pyridine-2-carboxamide
CID 123445609
(2R)-6,13-dichloro-2-(2-chloroethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 142920791
2-[3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58304283
(5R)-5-(5-amino-2-fluorophenyl)-5-methylmorpholine-3-thione;hydrochloride
CID 86667993
(5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-3-amine
CID 58563127
6-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1,2,3,4-tetrahydroquinoline
CID 79740687
4-[(3-chloro-4-fluorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole
CID 90852158

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The IUPAC name of (5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione (CID 159711744) is (5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione.
What is the SMILES notation for (5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The canonical SMILES for (5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione is CC1(C)OCC(=S)N[C@](C)(c2cc(CC3CCc4cc(Cl)cnc43)ccc2F)C1(F)F.
What is the InChIKey of (5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The InChIKey is MYXRDXAKWDFIGC-PSRIUPCASA-N. The full InChI is InChI=1S/C23H24ClF3N2OS/c1-21(2)23(26,27)22(3,29-19(31)12-30-21)17-9-13(4-7-18(17)25)8-14-5-6-15-10-16(24)11-28-20(14)15/h4,7,9-11,14H,5-6,8,12H2,1-3H3,(H,29,31)/t14?,22-/m1/s1.
What are the key properties of (5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione?
(5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione has a molecular weight of 468.97 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methyl]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione is sourced from PubChem (CID 159711744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).