1-[4-(4-chlorophenyl)-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-fluorophenyl)urea

C20H14ClFN8O — CID 56678638

IUPAC1-[4-(4-chlorophenyl)-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-fluorophenyl)urea
SMILESCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIInChI=1S/C20H14ClFN8O/c1-29-10-15-17(27-29)25-19(26-20(31)23-14-8-6-13(22)7-9-14)30-18(15)24-16(28-30)11-2-4-12(21)5-3-11/h2-10H,1H3,(H2,23,25,26,27,31)
InChIKeyQGEYZXFBILCLTO-UHFFFAOYSA-N
MW436.84 g/mol
LogP4.11
Rot. Bonds3

About 1-[4-(4-chlorophenyl)-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-fluorophenyl)urea

1-[4-(4-chlorophenyl)-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-fluorophenyl)urea (PubChem CID 56678638) has the molecular formula C20H14ClFN8O and a molecular weight of 436.84 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-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-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-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-fluorophenyl)urea
PubChem CID56678638
Molecular FormulaC20H14ClFN8O
Molecular Weight436.84 g/mol
Exact Mass436.10
IUPAC Name1-[4-(4-chlorophenyl)-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-fluorophenyl)urea
SMILESCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIInChI=1S/C20H14ClFN8O/c1-29-10-15-17(27-29)25-19(26-20(31)23-14-8-6-13(22)7-9-14)30-18(15)24-16(28-30)11-2-4-12(21)5-3-11/h2-10H,1H3,(H2,23,25,26,27,31)
InChIKeyQGEYZXFBILCLTO-UHFFFAOYSA-N
XLogP4.11
TPSA102.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.84
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-(4-chlorophenyl)-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-fluorophenyl)urea with MolForge

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Related Compounds

Ensitrelvir
CID 162533924
2-(4-Chlorobenzylamino)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CID 24779676
N-[(4-Chlorophenyl)methyl]-1-Methyl-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 228292
1-[(4-Chlorophenyl)methyl]-4-[4-(2-methylphenyl)-1-piperazinyl]pyrazolo[3,4-d]pyrimidine
CID 1542103
4-N,6-N-bis(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 223753
N-[1-(3-Chlorophenyl)-3-Methyl-1h-Pyrazol-5-Yl]pyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 70496411
3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo(1,5-a)pyrimidin-5-amine
CID 6419789
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-chlorophenyl)urea
CID 11603296
6-N-[(4-chlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 168268921
1-(4-chlorobenzyl)-4-(1-pyrrolidinyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 929952
N-butan-2-yl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 3256374
1-{4-[7-Amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl}-3-m-tolyl-urea
CID 24894620

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-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-fluorophenyl)urea?
The IUPAC name of 1-[4-(4-chlorophenyl)-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-fluorophenyl)urea (CID 56678638) is 1-[4-(4-chlorophenyl)-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-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-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-fluorophenyl)urea?
The canonical SMILES for 1-[4-(4-chlorophenyl)-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-fluorophenyl)urea is Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(Cl)cc4)nc23)n1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-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-fluorophenyl)urea?
The InChIKey is QGEYZXFBILCLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN8O/c1-29-10-15-17(27-29)25-19(26-20(31)23-14-8-6-13(22)7-9-14)30-18(15)24-16(28-30)11-2-4-12(21)5-3-11/h2-10H,1H3,(H2,23,25,26,27,31).
What are the key properties of 1-[4-(4-chlorophenyl)-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-fluorophenyl)urea?
1-[4-(4-chlorophenyl)-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-fluorophenyl)urea has a molecular weight of 436.84 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-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-fluorophenyl)urea is sourced from PubChem (CID 56678638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).