4-fluoro-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one

C18H17FN4O2S — CID 6498438

IUPAC4-fluoro-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one
SMILESO=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)N1CCCC1
InChIInChI=1S/C18H17FN4O2S/c19-11-3-4-13-12(9-11)15-16(17(25)22-7-8-26-18(22)20-15)23(13)10-14(24)21-5-1-2-6-21/h3-4,9H,1-2,5-8,10H2
InChIKeyZFMCWYHKNLMQDH-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.22
Rot. Bonds2

About 4-fluoro-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one

4-fluoro-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one (PubChem CID 6498438) has the molecular formula C18H17FN4O2S and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-fluoro-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one.

Molecular Properties

Compound Name4-fluoro-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one
PubChem CID6498438
Molecular FormulaC18H17FN4O2S
Molecular Weight372.43 g/mol
Exact Mass372.11
IUPAC Name4-fluoro-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one
SMILESO=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)N1CCCC1
InChIInChI=1S/C18H17FN4O2S/c19-11-3-4-13-12(9-11)15-16(17(25)22-7-8-26-18(22)20-15)23(13)10-14(24)21-5-1-2-6-21/h3-4,9H,1-2,5-8,10H2
InChIKeyZFMCWYHKNLMQDH-UHFFFAOYSA-N
XLogP2.22
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one with MolForge

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Related Compounds

4,5-dimethoxy-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one
CID 6498447
N-benzyl-2-(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
CID 7708758
2-(4-methyl-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
CID 7708947
2-(13-fluoro-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-(furan-2-ylmethyl)acetamide
CID 7692932
8-[(2-chloro-4-fluorophenyl)methyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one
CID 7694120
N-[(2S)-butan-2-yl]-2-(4-methoxy-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
CID 7692924
1-[2-(azepan-1-yl)-2-oxoethyl]-6-fluoroquinolin-4-one
CID 100743617
3-[(2-chlorophenyl)methyl]-8-fluoro-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one
CID 93056154
17-benzyl-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-2-one
CID 7694005
17-[(2-chlorophenyl)methyl]-13-methoxy-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-2-one
CID 7709364
17-[(2-chlorophenyl)methyl]-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-2-one
CID 7693957
2-carbazol-9-yl-1-pyrrolidin-1-ylethanone
CID 67925935

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one?
The IUPAC name of 4-fluoro-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one (CID 6498438) is 4-fluoro-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one.
What is the SMILES notation for 4-fluoro-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one?
The canonical SMILES for 4-fluoro-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one is O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)N1CCCC1.
What is the InChIKey of 4-fluoro-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one?
The InChIKey is ZFMCWYHKNLMQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S/c19-11-3-4-13-12(9-11)15-16(17(25)22-7-8-26-18(22)20-15)23(13)10-14(24)21-5-1-2-6-21/h3-4,9H,1-2,5-8,10H2.
What are the key properties of 4-fluoro-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one?
4-fluoro-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one has a molecular weight of 372.43 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one is sourced from PubChem (CID 6498438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).