1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-one

C23H28FN3OS — CID 20651575

IUPAC1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1CCC(Nc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIInChI=1S/C23H28FN3OS/c24-17-9-8-16-3-1-4-20-22(19(16)13-17)26-23(29-20)25-18-10-6-15(7-11-18)14-27-12-2-5-21(27)28/h8-9,13,15,18H,1-7,10-12,14H2,(H,25,26)
InChIKeyMYWWRXMECRJTRI-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.03
Rot. Bonds4

About 1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-one

1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-one (PubChem CID 20651575) has the molecular formula C23H28FN3OS and a molecular weight of 413.56 g/mol. Its IUPAC name is 1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-one
PubChem CID20651575
Molecular FormulaC23H28FN3OS
Molecular Weight413.56 g/mol
Exact Mass413.19
IUPAC Name1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1CCC(Nc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIInChI=1S/C23H28FN3OS/c24-17-9-8-16-3-1-4-20-22(19(16)13-17)26-23(29-20)25-18-10-6-15(7-11-18)14-27-12-2-5-21(27)28/h8-9,13,15,18H,1-7,10-12,14H2,(H,25,26)
InChIKeyMYWWRXMECRJTRI-UHFFFAOYSA-N
XLogP5.03
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-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

2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid
CID 87263777
N-cyclopropyl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine
CID 62941997
tert-butyl N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]carbamate
CID 22000408
13-fluoro-4-[4-[methyl(sulfino)amino]butylamino]-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
CID 90893238
ethane;1-[(4-methylcyclohexyl)methyl]pyrrolidin-2-one
CID 162255523
N-cyclopentyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 46836712
1-[[1-[2,6-difluoro-4-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 176618552
1-[(2-amino-4-fluorophenyl)methyl]pyrrolidin-2-one
CID 64770768
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55381218
1-(piperidin-4-ylmethyl)pyrrolidin-2-one;dihydrochloride
CID 155973196
[5-[2-(cyclopentylamino)-5-methyl-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(4-fluorophenyl)methanone
CID 1450246
1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one
CID 133326124

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-one (CID 20651575) is 1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-one is O=C1CCCN1CC1CCC(Nc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1.
What is the InChIKey of 1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-one?
The InChIKey is MYWWRXMECRJTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3OS/c24-17-9-8-16-3-1-4-20-22(19(16)13-17)26-23(29-20)25-18-10-6-15(7-11-18)14-27-12-2-5-21(27)28/h8-9,13,15,18H,1-7,10-12,14H2,(H,25,26).
What are the key properties of 1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-one?
1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-one has a molecular weight of 413.56 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 20651575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).