(9R)-16-fluoro-13-[4-[2-fluoro-3-methyl-6-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C30H28F2N8O2 — CID 163601439

IUPAC(9R)-16-fluoro-13-[4-[2-fluoro-3-methyl-6-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCc1ccc(-n2ccnn2)c(-c2cc(=O)n(C3CCC[C@@H](C)C(=O)Nc4cnn(C)c4-c4cc(F)cc3c4)cn2)c1F
InChIInChI=1S/C30H28F2N8O2/c1-17-7-8-25(40-10-9-34-37-40)27(28(17)32)22-14-26(41)39(16-33-22)24-6-4-5-18(2)30(42)36-23-15-35-38(3)29(23)20-11-19(24)12-21(31)13-20/h7-16,18,24H,4-6H2,1-3H3,(H,36,42)/t18-,24?/m1/s1
InChIKeyGXZSZEDDMFRVOP-QFADGXAASA-N
MW570.60 g/mol
LogP4.83
Rot. Bonds3

About (9R)-16-fluoro-13-[4-[2-fluoro-3-methyl-6-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R)-16-fluoro-13-[4-[2-fluoro-3-methyl-6-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 163601439) has the molecular formula C30H28F2N8O2 and a molecular weight of 570.60 g/mol. Its IUPAC name is (9R)-16-fluoro-13-[4-[2-fluoro-3-methyl-6-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R)-16-fluoro-13-[4-[2-fluoro-3-methyl-6-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID163601439
Molecular FormulaC30H28F2N8O2
Molecular Weight570.60 g/mol
Exact Mass570.23
IUPAC Name(9R)-16-fluoro-13-[4-[2-fluoro-3-methyl-6-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCc1ccc(-n2ccnn2)c(-c2cc(=O)n(C3CCC[C@@H](C)C(=O)Nc4cnn(C)c4-c4cc(F)cc3c4)cn2)c1F
InChIInChI=1S/C30H28F2N8O2/c1-17-7-8-25(40-10-9-34-37-40)27(28(17)32)22-14-26(41)39(16-33-22)24-6-4-5-18(2)30(42)36-23-15-35-38(3)29(23)20-11-19(24)12-21(31)13-20/h7-16,18,24H,4-6H2,1-3H3,(H,36,42)/t18-,24?/m1/s1
InChIKeyGXZSZEDDMFRVOP-QFADGXAASA-N
XLogP4.83
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.60
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9R)-16-fluoro-13-[4-[2-fluoro-3-methyl-6-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one 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 (9R)-16-fluoro-13-[4-[2-fluoro-3-methyl-6-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of (9R)-16-fluoro-13-[4-[2-fluoro-3-methyl-6-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 163601439) is (9R)-16-fluoro-13-[4-[2-fluoro-3-methyl-6-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for (9R)-16-fluoro-13-[4-[2-fluoro-3-methyl-6-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for (9R)-16-fluoro-13-[4-[2-fluoro-3-methyl-6-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is Cc1ccc(-n2ccnn2)c(-c2cc(=O)n(C3CCC[C@@H](C)C(=O)Nc4cnn(C)c4-c4cc(F)cc3c4)cn2)c1F.
What is the InChIKey of (9R)-16-fluoro-13-[4-[2-fluoro-3-methyl-6-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is GXZSZEDDMFRVOP-QFADGXAASA-N. The full InChI is InChI=1S/C30H28F2N8O2/c1-17-7-8-25(40-10-9-34-37-40)27(28(17)32)22-14-26(41)39(16-33-22)24-6-4-5-18(2)30(42)36-23-15-35-38(3)29(23)20-11-19(24)12-21(31)13-20/h7-16,18,24H,4-6H2,1-3H3,(H,36,42)/t18-,24?/m1/s1.
What are the key properties of (9R)-16-fluoro-13-[4-[2-fluoro-3-methyl-6-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9R)-16-fluoro-13-[4-[2-fluoro-3-methyl-6-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 570.60 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-16-fluoro-13-[4-[2-fluoro-3-methyl-6-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 163601439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).