[5-[(4-fluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]urea

C18H17FN6O — CID 118159658

IUPAC[5-[(4-fluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]urea
SMILESCc1cc2c(cc(NC(N)=O)c3nnc(C)n32)n1Cc1ccc(F)cc1
InChIInChI=1S/C18H17FN6O/c1-10-7-16-15(24(10)9-12-3-5-13(19)6-4-12)8-14(21-18(20)26)17-23-22-11(2)25(16)17/h3-8H,9H2,1-2H3,(H3,20,21,26)
InChIKeyBPSOOJSJFOVHMV-UHFFFAOYSA-N
MW352.37 g/mol
LogP2.98
Rot. Bonds3

About [5-[(4-fluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]urea

[5-[(4-fluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]urea (PubChem CID 118159658) has the molecular formula C18H17FN6O and a molecular weight of 352.37 g/mol. Its IUPAC name is [5-[(4-fluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]urea.

Molecular Properties

Compound Name[5-[(4-fluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]urea
PubChem CID118159658
Molecular FormulaC18H17FN6O
Molecular Weight352.37 g/mol
Exact Mass352.14
IUPAC Name[5-[(4-fluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]urea
SMILESCc1cc2c(cc(NC(N)=O)c3nnc(C)n32)n1Cc1ccc(F)cc1
InChIInChI=1S/C18H17FN6O/c1-10-7-16-15(24(10)9-12-3-5-13(19)6-4-12)8-14(21-18(20)26)17-23-22-11(2)25(16)17/h3-8H,9H2,1-2H3,(H3,20,21,26)
InChIKeyBPSOOJSJFOVHMV-UHFFFAOYSA-N
XLogP2.98
TPSA90.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [5-[(4-fluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-fluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]urea?
The IUPAC name of [5-[(4-fluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]urea (CID 118159658) is [5-[(4-fluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]urea.
What is the SMILES notation for [5-[(4-fluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]urea?
The canonical SMILES for [5-[(4-fluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]urea is Cc1cc2c(cc(NC(N)=O)c3nnc(C)n32)n1Cc1ccc(F)cc1.
What is the InChIKey of [5-[(4-fluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]urea?
The InChIKey is BPSOOJSJFOVHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O/c1-10-7-16-15(24(10)9-12-3-5-13(19)6-4-12)8-14(21-18(20)26)17-23-22-11(2)25(16)17/h3-8H,9H2,1-2H3,(H3,20,21,26).
What are the key properties of [5-[(4-fluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]urea?
[5-[(4-fluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]urea has a molecular weight of 352.37 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]urea is sourced from PubChem (CID 118159658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).