(3S,4S)-4-(2-chlorophenyl)-11-fluoro-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one

C24H25ClFN3O2 — CID 178185442

IUPAC(3S,4S)-4-(2-chlorophenyl)-11-fluoro-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
SMILESCOCCN1CC[C@@H]([C@@H]2Nc3cc(F)cc4c3C(=NCC4=O)[C@H]2c2ccccc2Cl)C1
InChIInChI=1S/C24H25ClFN3O2/c1-31-9-8-29-7-6-14(13-29)23-22(16-4-2-3-5-18(16)25)24-21-17(20(30)12-27-24)10-15(26)11-19(21)28-23/h2-5,10-11,14,22-23,28H,6-9,12-13H2,1H3/t14-,22+,23+/m1/s1
InChIKeyGTOYVVJITNBNSI-ILFDSTAHSA-N
MW441.93 g/mol
LogP4.01
Rot. Bonds5

About (3S,4S)-4-(2-chlorophenyl)-11-fluoro-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one

(3S,4S)-4-(2-chlorophenyl)-11-fluoro-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (PubChem CID 178185442) has the molecular formula C24H25ClFN3O2 and a molecular weight of 441.93 g/mol. Its IUPAC name is (3S,4S)-4-(2-chlorophenyl)-11-fluoro-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one.

Molecular Properties

Compound Name(3S,4S)-4-(2-chlorophenyl)-11-fluoro-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
PubChem CID178185442
Molecular FormulaC24H25ClFN3O2
Molecular Weight441.93 g/mol
Exact Mass441.16
IUPAC Name(3S,4S)-4-(2-chlorophenyl)-11-fluoro-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
SMILESCOCCN1CC[C@@H]([C@@H]2Nc3cc(F)cc4c3C(=NCC4=O)[C@H]2c2ccccc2Cl)C1
InChIInChI=1S/C24H25ClFN3O2/c1-31-9-8-29-7-6-14(13-29)23-22(16-4-2-3-5-18(16)25)24-21-17(20(30)12-27-24)10-15(26)11-19(21)28-23/h2-5,10-11,14,22-23,28H,6-9,12-13H2,1H3/t14-,22+,23+/m1/s1
InChIKeyGTOYVVJITNBNSI-ILFDSTAHSA-N
XLogP4.01
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-4-(2-chlorophenyl)-11-fluoro-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one 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

(3R,4R)-4-(2-chlorophenyl)-11-fluoro-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
CID 178185431
12-(2,4-difluorophenyl)-7-fluoro-11-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 170435583
(11S,12S)-12-(2-chlorophenyl)-7-fluoro-11-(1-methylpiperidin-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 170436118
11-fluoro-3-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
CID 159716815
(11R,12S)-12-(2-chlorophenyl)-7-fluoro-11-[(3R)-oxolan-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 170615467
(11S,12R)-12-(2-chlorophenyl)-7-fluoro-11-[(3R)-oxolan-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 170450060
5-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70474990
5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole
CID 91840373
5-[[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole
CID 124753499
(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-N,N-dimethyl-5-oxopyrrolidine-3-carboxamide
CID 110087321
(4aR,8aR)-2-(2-ethoxyethyl)-6-(2-methoxyethyl)-1,3,4,4a,5,7,8,8a-octahydro-2,6-naphthyridine
CID 177178896
4-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857668

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2-chlorophenyl)-11-fluoro-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The IUPAC name of (3S,4S)-4-(2-chlorophenyl)-11-fluoro-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (CID 178185442) is (3S,4S)-4-(2-chlorophenyl)-11-fluoro-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one.
What is the SMILES notation for (3S,4S)-4-(2-chlorophenyl)-11-fluoro-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The canonical SMILES for (3S,4S)-4-(2-chlorophenyl)-11-fluoro-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one is COCCN1CC[C@@H]([C@@H]2Nc3cc(F)cc4c3C(=NCC4=O)[C@H]2c2ccccc2Cl)C1.
What is the InChIKey of (3S,4S)-4-(2-chlorophenyl)-11-fluoro-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The InChIKey is GTOYVVJITNBNSI-ILFDSTAHSA-N. The full InChI is InChI=1S/C24H25ClFN3O2/c1-31-9-8-29-7-6-14(13-29)23-22(16-4-2-3-5-18(16)25)24-21-17(20(30)12-27-24)10-15(26)11-19(21)28-23/h2-5,10-11,14,22-23,28H,6-9,12-13H2,1H3/t14-,22+,23+/m1/s1.
What are the key properties of (3S,4S)-4-(2-chlorophenyl)-11-fluoro-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
(3S,4S)-4-(2-chlorophenyl)-11-fluoro-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one has a molecular weight of 441.93 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2-chlorophenyl)-11-fluoro-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one is sourced from PubChem (CID 178185442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).