[5-[(3,4-difluorophenyl)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

C18H16F2N6O — CID 118159652

IUPAC[5-[(3,4-difluorophenyl)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)c(F)c1
InChIInChI=1S/C18H16F2N6O/c1-9-5-16-15(25(9)8-11-3-4-12(19)13(20)6-11)7-14(22-18(21)27)17-24-23-10(2)26(16)17/h3-7H,8H2,1-2H3,(H3,21,22,27)
InChIKeyIZWLKNONDJYFBO-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.12
Rot. Bonds3

About [5-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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 118159652) has the molecular formula C18H16F2N6O and a molecular weight of 370.36 g/mol. Its IUPAC name is [5-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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 CID118159652
Molecular FormulaC18H16F2N6O
Molecular Weight370.36 g/mol
Exact Mass370.14
IUPAC Name[5-[(3,4-difluorophenyl)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)c(F)c1
InChIInChI=1S/C18H16F2N6O/c1-9-5-16-15(25(9)8-11-3-4-12(19)13(20)6-11)7-14(22-18(21)27)17-24-23-10(2)26(16)17/h3-7H,8H2,1-2H3,(H3,21,22,27)
InChIKeyIZWLKNONDJYFBO-UHFFFAOYSA-N
XLogP3.12
TPSA90.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [5-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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 118159652) is [5-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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)c(F)c1.
What is the InChIKey of [5-[(3,4-difluorophenyl)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 IZWLKNONDJYFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N6O/c1-9-5-16-15(25(9)8-11-3-4-12(19)13(20)6-11)7-14(22-18(21)27)17-24-23-10(2)26(16)17/h3-7H,8H2,1-2H3,(H3,21,22,27).
What are the key properties of [5-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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 370.36 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,4-difluorophenyl)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 118159652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).