12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one

C26H27FN6O — CID 157407508

IUPAC12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one
SMILESCCn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)CNC1c1ccc(CN2CCC2)cc1
InChIInChI=1S/C26H27FN6O/c1-2-33-26(30-15-31-33)23-24(17-6-4-16(5-7-17)14-32-8-3-9-32)28-12-18-10-19(27)11-20-21(34)13-29-25(23)22(18)20/h4-7,10-11,15,23-24,28H,2-3,8-9,12-14H2,1H3
InChIKeyBNWXPPMADTYZGW-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.26
Rot. Bonds5

About 12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one

12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one (PubChem CID 157407508) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one.

Molecular Properties

Compound Name12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one
PubChem CID157407508
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one
SMILESCCn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)CNC1c1ccc(CN2CCC2)cc1
InChIInChI=1S/C26H27FN6O/c1-2-33-26(30-15-31-33)23-24(17-6-4-16(5-7-17)14-32-8-3-9-32)28-12-18-10-19(27)11-20-21(34)13-29-25(23)22(18)20/h4-7,10-11,15,23-24,28H,2-3,8-9,12-14H2,1H3
InChIKeyBNWXPPMADTYZGW-UHFFFAOYSA-N
XLogP3.26
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one with MolForge

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

Launch Full Analysis

Related Compounds

12-[4-(azetidin-1-ylmethyl)phenyl]-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,10,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 159739726
12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 136511289
7-fluoro-12-(4-fluorophenyl)-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-11-oxa-2,10-diazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 159389801
12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 136511255
12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 71270173
7-[4-(azetidin-1-ylmethyl)phenyl]-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one
CID 71269949
7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-phenyl-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one
CID 71270300
4-[4-[4-[5-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]pentylamino]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile
CID 161431452
11-[4-(azetidin-1-ylmethyl)phenyl]-12-(4-fluorophenyl)-6-methyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
CID 53340476
(2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane
CID 95550167
11-fluoro-4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;methane;4-(3-methylimidazol-4-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-phenyl-4-(1,3-thiazol-5-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
CID 160626678
7-[4-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]heptanamide
CID 162049288

Frequently Asked Questions

What is the IUPAC name of 12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one?
The IUPAC name of 12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one (CID 157407508) is 12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one.
What is the SMILES notation for 12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one?
The canonical SMILES for 12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one is CCn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)CNC1c1ccc(CN2CCC2)cc1.
What is the InChIKey of 12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one?
The InChIKey is BNWXPPMADTYZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-2-33-26(30-15-31-33)23-24(17-6-4-16(5-7-17)14-32-8-3-9-32)28-12-18-10-19(27)11-20-21(34)13-29-25(23)22(18)20/h4-7,10-11,15,23-24,28H,2-3,8-9,12-14H2,1H3.
What are the key properties of 12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one?
12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one has a molecular weight of 458.54 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one is sourced from PubChem (CID 157407508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).