(11R,12R)-7-fluoro-11-[4-(methylaminomethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

C24H21FN4O — CID 137132042

IUPAC(11R,12R)-7-fluoro-11-[4-(methylaminomethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCNCc1ccc([C@@H]2Nc3cc(F)cc4c(=O)[nH]nc(c34)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C24H21FN4O/c1-26-13-14-7-9-16(10-8-14)22-20(15-5-3-2-4-6-15)23-21-18(24(30)29-28-23)11-17(25)12-19(21)27-22/h2-12,20,22,26-27H,13H2,1H3,(H,29,30)/t20-,22+/m1/s1
InChIKeyGKAZTLDHHGDFSF-IRLDBZIGSA-N
MW400.46 g/mol
LogP4.08
Rot. Bonds4

About (11R,12R)-7-fluoro-11-[4-(methylaminomethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

(11R,12R)-7-fluoro-11-[4-(methylaminomethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (PubChem CID 137132042) has the molecular formula C24H21FN4O and a molecular weight of 400.46 g/mol. Its IUPAC name is (11R,12R)-7-fluoro-11-[4-(methylaminomethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

Molecular Properties

Compound Name(11R,12R)-7-fluoro-11-[4-(methylaminomethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
PubChem CID137132042
Molecular FormulaC24H21FN4O
Molecular Weight400.46 g/mol
Exact Mass400.17
IUPAC Name(11R,12R)-7-fluoro-11-[4-(methylaminomethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCNCc1ccc([C@@H]2Nc3cc(F)cc4c(=O)[nH]nc(c34)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C24H21FN4O/c1-26-13-14-7-9-16(10-8-14)22-20(15-5-3-2-4-6-15)23-21-18(24(30)29-28-23)11-17(25)12-19(21)27-22/h2-12,20,22,26-27H,13H2,1H3,(H,29,30)/t20-,22+/m1/s1
InChIKeyGKAZTLDHHGDFSF-IRLDBZIGSA-N
XLogP4.08
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (11R,12R)-7-fluoro-11-[4-(methylaminomethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,12R)-7-fluoro-11-[4-(methylaminomethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The IUPAC name of (11R,12R)-7-fluoro-11-[4-(methylaminomethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (CID 137132042) is (11R,12R)-7-fluoro-11-[4-(methylaminomethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.
What is the SMILES notation for (11R,12R)-7-fluoro-11-[4-(methylaminomethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The canonical SMILES for (11R,12R)-7-fluoro-11-[4-(methylaminomethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is CNCc1ccc([C@@H]2Nc3cc(F)cc4c(=O)[nH]nc(c34)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (11R,12R)-7-fluoro-11-[4-(methylaminomethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The InChIKey is GKAZTLDHHGDFSF-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H21FN4O/c1-26-13-14-7-9-16(10-8-14)22-20(15-5-3-2-4-6-15)23-21-18(24(30)29-28-23)11-17(25)12-19(21)27-22/h2-12,20,22,26-27H,13H2,1H3,(H,29,30)/t20-,22+/m1/s1.
What are the key properties of (11R,12R)-7-fluoro-11-[4-(methylaminomethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
(11R,12R)-7-fluoro-11-[4-(methylaminomethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one has a molecular weight of 400.46 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,12R)-7-fluoro-11-[4-(methylaminomethyl)phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is sourced from PubChem (CID 137132042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).