[(9S,13S)-3-(difluoromethyl)-10-fluoro-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]carbamic acid

C18H19F3N4O3 — CID 146371738

IUPAC[(9S,13S)-3-(difluoromethyl)-10-fluoro-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]carbamic acid
SMILESC[C@H]1C(=O)Nc2cnn(C(F)F)c2-c2cccc(c2)[C@@H](NC(=O)O)CCC1F
InChIInChI=1S/C18H19F3N4O3/c1-9-12(19)5-6-13(24-18(27)28)10-3-2-4-11(7-10)15-14(23-16(9)26)8-22-25(15)17(20)21/h2-4,7-9,12-13,17,24H,5-6H2,1H3,(H,23,26)(H,27,28)/t9-,12?,13+/m1/s1
InChIKeyYQZCERSXUNMEAQ-SDGSVYFJSA-N
MW396.37 g/mol
LogP3.96
Rot. Bonds2

About [(9S,13S)-3-(difluoromethyl)-10-fluoro-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]carbamic acid

[(9S,13S)-3-(difluoromethyl)-10-fluoro-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]carbamic acid (PubChem CID 146371738) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is [(9S,13S)-3-(difluoromethyl)-10-fluoro-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]carbamic acid.

Molecular Properties

Compound Name[(9S,13S)-3-(difluoromethyl)-10-fluoro-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]carbamic acid
PubChem CID146371738
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name[(9S,13S)-3-(difluoromethyl)-10-fluoro-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]carbamic acid
SMILESC[C@H]1C(=O)Nc2cnn(C(F)F)c2-c2cccc(c2)[C@@H](NC(=O)O)CCC1F
InChIInChI=1S/C18H19F3N4O3/c1-9-12(19)5-6-13(24-18(27)28)10-3-2-4-11(7-10)15-14(23-16(9)26)8-22-25(15)17(20)21/h2-4,7-9,12-13,17,24H,5-6H2,1H3,(H,23,26)(H,27,28)/t9-,12?,13+/m1/s1
InChIKeyYQZCERSXUNMEAQ-SDGSVYFJSA-N
XLogP3.96
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(9S,13S)-3-(difluoromethyl)-10-fluoro-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(9S,13S)-3-(difluoromethyl)-10-fluoro-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]carbamic acid?
The IUPAC name of [(9S,13S)-3-(difluoromethyl)-10-fluoro-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]carbamic acid (CID 146371738) is [(9S,13S)-3-(difluoromethyl)-10-fluoro-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]carbamic acid.
What is the SMILES notation for [(9S,13S)-3-(difluoromethyl)-10-fluoro-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]carbamic acid?
The canonical SMILES for [(9S,13S)-3-(difluoromethyl)-10-fluoro-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]carbamic acid is C[C@H]1C(=O)Nc2cnn(C(F)F)c2-c2cccc(c2)[C@@H](NC(=O)O)CCC1F.
What is the InChIKey of [(9S,13S)-3-(difluoromethyl)-10-fluoro-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]carbamic acid?
The InChIKey is YQZCERSXUNMEAQ-SDGSVYFJSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-9-12(19)5-6-13(24-18(27)28)10-3-2-4-11(7-10)15-14(23-16(9)26)8-22-25(15)17(20)21/h2-4,7-9,12-13,17,24H,5-6H2,1H3,(H,23,26)(H,27,28)/t9-,12?,13+/m1/s1.
What are the key properties of [(9S,13S)-3-(difluoromethyl)-10-fluoro-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]carbamic acid?
[(9S,13S)-3-(difluoromethyl)-10-fluoro-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]carbamic acid has a molecular weight of 396.37 g/mol, XLogP of 3.96, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,13S)-3-(difluoromethyl)-10-fluoro-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]carbamic acid is sourced from PubChem (CID 146371738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).