2-(4-fluorophenyl)-N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide

C19H14FN7O2 — CID 45482076

IUPAC2-(4-fluorophenyl)-N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide
SMILESCn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C19H14FN7O2/c1-26-10-13-16(24-26)23-19(21-15(28)9-11-4-6-12(20)7-5-11)27-18(13)22-17(25-27)14-3-2-8-29-14/h2-8,10H,9H2,1H3,(H,21,23,24,28)
InChIKeyMFEDLIMXIUUSEO-UHFFFAOYSA-N
MW391.37 g/mol
LogP2.59
Rot. Bonds4

About 2-(4-fluorophenyl)-N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide

2-(4-fluorophenyl)-N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide (PubChem CID 45482076) has the molecular formula C19H14FN7O2 and a molecular weight of 391.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide
PubChem CID45482076
Molecular FormulaC19H14FN7O2
Molecular Weight391.37 g/mol
Exact Mass391.12
IUPAC Name2-(4-fluorophenyl)-N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide
SMILESCn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C19H14FN7O2/c1-26-10-13-16(24-26)23-19(21-15(28)9-11-4-6-12(20)7-5-11)27-18(13)22-17(25-27)14-3-2-8-29-14/h2-8,10H,9H2,1H3,(H,21,23,24,28)
InChIKeyMFEDLIMXIUUSEO-UHFFFAOYSA-N
XLogP2.59
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(4-fluorophenyl)-N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide with MolForge

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Related Compounds

2-(2-Furanyl)-7-(2-phenylethyl)-7H-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine
CID 176408
7H-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine, 2-(2-furanyl)-7-(3-(4-methoxyphenyl)propyl)-
CID 10668061
CID 9912318
CID 9912318
Mre 3008-F20
CID 5310960
(11C)Sch 442416
CID 11794633
2-(2-Furanyl)-7-(3-phenylpropyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 9798914
1-[4-(Furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
CID 9801343
1-(3-Chlorophenyl)-3-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea
CID 9822747
1-[4-(Furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea;hydrochloride
CID 9887858
5-[[(4-Pyridyl)-amino]carbonyl]amino-8-methyl-2-(2-furyl)-pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine
CID 9887859
1-(3-Chlorophenyl)-3-[4-(furan-2-yl)-11-propyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea
CID 9910926
1-[4-(Furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea
CID 9929470

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide (CID 45482076) is 2-(4-fluorophenyl)-N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide is Cn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide?
The InChIKey is MFEDLIMXIUUSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN7O2/c1-26-10-13-16(24-26)23-19(21-15(28)9-11-4-6-12(20)7-5-11)27-18(13)22-17(25-27)14-3-2-8-29-14/h2-8,10H,9H2,1H3,(H,21,23,24,28).
What are the key properties of 2-(4-fluorophenyl)-N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide?
2-(4-fluorophenyl)-N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide has a molecular weight of 391.37 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide is sourced from PubChem (CID 45482076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).