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

C18H18N4O2S — CID 7694069

IUPAC8-(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
SMILESO=C(Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3)N1CCCC1
InChIInChI=1S/C18H18N4O2S/c23-14(20-7-3-4-8-20)11-22-13-6-2-1-5-12(13)15-16(22)17(24)21-9-10-25-18(21)19-15/h1-2,5-6H,3-4,7-11H2
InChIKeyKCFDEHUJFJKLQS-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.08
Rot. Bonds2

About 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

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 (PubChem CID 7694069) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID7694069
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name8-(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
SMILESO=C(Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3)N1CCCC1
InChIInChI=1S/C18H18N4O2S/c23-14(20-7-3-4-8-20)11-22-13-6-2-1-5-12(13)15-16(22)17(24)21-9-10-25-18(21)19-15/h1-2,5-6H,3-4,7-11H2
InChIKeyKCFDEHUJFJKLQS-UHFFFAOYSA-N
XLogP2.08
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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Thiazolo[3',2':1,2]pyrimido[5,4-b]indole-6-acetamide, N,N-diethyl-9-fluoro-2,3,5,6-tetrahydro-5-oxo-
CID 1508304
2-(9-fluoro-5-oxo-2,3-dihydro[1,3]thiazolo[3',2':1,2]pyrimido[5,4-b]indol-6(5H)-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1508305
N-(4-chloro-2-fluorophenyl)-2-(9-fluoro-5-oxo-2,3-dihydro[1,3]thiazolo[3',2':1,2]pyrimido[5,4-b]indol-6(5H)-yl)acetamide
CID 1508311
N-(3-fluoro-4-methylphenyl)-2-(9-fluoro-5-oxo-2,3-dihydro[1,3]thiazolo[3',2':1,2]pyrimido[5,4-b]indol-6(5H)-yl)acetamide
CID 1508312
9-methyl-2,3-dihydro[1,3]thiazolo[3',2':1,2]pyrimido[5,4-b]indol-5(6H)-one
CID 1511664
3-[2-[di(propan-2-yl)amino]ethyl]-5H-pyrimido[5,4-b]indol-4-one
CID 916033
9H-3-Thia-4,9,10a-triazacyclopenta[b]fluoren-10-one, 1,2-dihydro-
CID 1508416
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CID 658621
5-methyl-3-[3-(morpholin-4-yl)propyl]-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
CID 666243

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 7694069) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3)N1CCCC1.
What is the InChIKey of 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?
The InChIKey is KCFDEHUJFJKLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c23-14(20-7-3-4-8-20)11-22-13-6-2-1-5-12(13)15-16(22)17(24)21-9-10-25-18(21)19-15/h1-2,5-6H,3-4,7-11H2.
What are the key properties of 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?
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 has a molecular weight of 354.44 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7694069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).