(2R)-N-(4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide

C18H13FN4O2S — CID 94069482

IUPAC(2R)-N-(4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1)n1cnc2c(sc3ncccc32)c1=O
InChIInChI=1S/C18H13FN4O2S/c1-10(16(24)22-12-6-4-11(19)5-7-12)23-9-21-14-13-3-2-8-20-17(13)26-15(14)18(23)25/h2-10H,1H3,(H,22,24)/t10-/m1/s1
InChIKeyNPMQYDFULAXSCN-SNVBAGLBSA-N
MW368.39 g/mol
LogP3.35
Rot. Bonds3

About (2R)-N-(4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide

(2R)-N-(4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide (PubChem CID 94069482) has the molecular formula C18H13FN4O2S and a molecular weight of 368.39 g/mol. Its IUPAC name is (2R)-N-(4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide
PubChem CID94069482
Molecular FormulaC18H13FN4O2S
Molecular Weight368.39 g/mol
Exact Mass368.07
IUPAC Name(2R)-N-(4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1)n1cnc2c(sc3ncccc32)c1=O
InChIInChI=1S/C18H13FN4O2S/c1-10(16(24)22-12-6-4-11(19)5-7-12)23-9-21-14-13-3-2-8-20-17(13)26-15(14)18(23)25/h2-10H,1H3,(H,22,24)/t10-/m1/s1
InChIKeyNPMQYDFULAXSCN-SNVBAGLBSA-N
XLogP3.35
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-(4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide with MolForge

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Related Compounds

(2R)-N-(4-ethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide
CID 94069479
N-(4-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50761015
(2S)-N-(4-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 94069465
N-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50760955
methyl 4-[[(2S)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoyl]amino]benzoate
CID 94069521
ethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate
CID 50760969
N-(4-fluorophenyl)-2-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50834023
(2R)-N-(2,6-dimethylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 94069454
(2S)-N-(2-ethylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 94069434
N-[(2-chlorophenyl)methyl]-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50761001
3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409628
N-(4-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50807174

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide?
The IUPAC name of (2R)-N-(4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide (CID 94069482) is (2R)-N-(4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide.
What is the SMILES notation for (2R)-N-(4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide?
The canonical SMILES for (2R)-N-(4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide is C[C@H](C(=O)Nc1ccc(F)cc1)n1cnc2c(sc3ncccc32)c1=O.
What is the InChIKey of (2R)-N-(4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide?
The InChIKey is NPMQYDFULAXSCN-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H13FN4O2S/c1-10(16(24)22-12-6-4-11(19)5-7-12)23-9-21-14-13-3-2-8-20-17(13)26-15(14)18(23)25/h2-10H,1H3,(H,22,24)/t10-/m1/s1.
What are the key properties of (2R)-N-(4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide?
(2R)-N-(4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide has a molecular weight of 368.39 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide is sourced from PubChem (CID 94069482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).