1-(3-fluorophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea

C20H14FN5O2 — CID 19065994

IUPAC1-(3-fluorophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C20H14FN5O2/c21-12-2-1-3-13(10-12)23-20(28)24-14-4-5-15-11(8-14)9-16-17(15)25-19(27)18-22-6-7-26(16)18/h1-8,10H,9H2,(H,25,27)(H2,23,24,28)
InChIKeyFDAOOUWEDCJHFP-UHFFFAOYSA-N
MW375.36 g/mol
LogP3.38
Rot. Bonds2

About 1-(3-fluorophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea

1-(3-fluorophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea (PubChem CID 19065994) has the molecular formula C20H14FN5O2 and a molecular weight of 375.36 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea
PubChem CID19065994
Molecular FormulaC20H14FN5O2
Molecular Weight375.36 g/mol
Exact Mass375.11
IUPAC Name1-(3-fluorophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C20H14FN5O2/c21-12-2-1-3-13(10-12)23-20(28)24-14-4-5-15-11(8-14)9-16-17(15)25-19(27)18-22-6-7-26(16)18/h1-8,10H,9H2,(H,25,27)(H2,23,24,28)
InChIKeyFDAOOUWEDCJHFP-UHFFFAOYSA-N
XLogP3.38
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(3-fluorophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea?
The IUPAC name of 1-(3-fluorophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea (CID 19065994) is 1-(3-fluorophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea is O=C(Nc1cccc(F)c1)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12.
What is the InChIKey of 1-(3-fluorophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea?
The InChIKey is FDAOOUWEDCJHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5O2/c21-12-2-1-3-13(10-12)23-20(28)24-14-4-5-15-11(8-14)9-16-17(15)25-19(27)18-22-6-7-26(16)18/h1-8,10H,9H2,(H,25,27)(H2,23,24,28).
What are the key properties of 1-(3-fluorophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea?
1-(3-fluorophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea has a molecular weight of 375.36 g/mol, XLogP of 3.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea is sourced from PubChem (CID 19065994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).