1-(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)-3-(2-phenylethyl)urea

C22H19N5O2 — CID 19066029

IUPAC1-(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)-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C22H19N5O2/c28-21-20-23-10-11-27(20)18-13-15-12-16(6-7-17(15)19(18)26-21)25-22(29)24-9-8-14-4-2-1-3-5-14/h1-7,10-12H,8-9,13H2,(H,26,28)(H2,24,25,29)
InChIKeyLFCVZQPROGQZAE-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.96
Rot. Bonds4

About 1-(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)-3-(2-phenylethyl)urea

1-(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)-3-(2-phenylethyl)urea (PubChem CID 19066029) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-(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)-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-(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)-3-(2-phenylethyl)urea
PubChem CID19066029
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name1-(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)-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C22H19N5O2/c28-21-20-23-10-11-27(20)18-13-15-12-16(6-7-17(15)19(18)26-21)25-22(29)24-9-8-14-4-2-1-3-5-14/h1-7,10-12H,8-9,13H2,(H,26,28)(H2,24,25,29)
InChIKeyLFCVZQPROGQZAE-UHFFFAOYSA-N
XLogP2.96
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(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)-3-(2-phenylethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(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)-3-(2-phenylethyl)urea?
The IUPAC name of 1-(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)-3-(2-phenylethyl)urea (CID 19066029) is 1-(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)-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-(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)-3-(2-phenylethyl)urea?
The canonical SMILES for 1-(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)-3-(2-phenylethyl)urea is O=C(NCCc1ccccc1)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12.
What is the InChIKey of 1-(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)-3-(2-phenylethyl)urea?
The InChIKey is LFCVZQPROGQZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c28-21-20-23-10-11-27(20)18-13-15-12-16(6-7-17(15)19(18)26-21)25-22(29)24-9-8-14-4-2-1-3-5-14/h1-7,10-12H,8-9,13H2,(H,26,28)(H2,24,25,29).
What are the key properties of 1-(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)-3-(2-phenylethyl)urea?
1-(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)-3-(2-phenylethyl)urea has a molecular weight of 385.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(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)-3-(2-phenylethyl)urea is sourced from PubChem (CID 19066029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).