4-(4-ethoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one

C19H17N5O2 — CID 45379716

IUPAC4-(4-ethoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one
SMILESCCOc1ccc(Nc2ncc3c(n2)-c2cnccc2NC(=O)C3)cc1
InChIInChI=1S/C19H17N5O2/c1-2-26-14-5-3-13(4-6-14)22-19-21-10-12-9-17(25)23-16-7-8-20-11-15(16)18(12)24-19/h3-8,10-11H,2,9H2,1H3,(H,23,25)(H,21,22,24)
InChIKeyCMNMWXJPOUQMBC-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.18
Rot. Bonds4

About 4-(4-ethoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one

4-(4-ethoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one (PubChem CID 45379716) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 4-(4-ethoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one.

Molecular Properties

Compound Name4-(4-ethoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one
PubChem CID45379716
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name4-(4-ethoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one
SMILESCCOc1ccc(Nc2ncc3c(n2)-c2cnccc2NC(=O)C3)cc1
InChIInChI=1S/C19H17N5O2/c1-2-26-14-5-3-13(4-6-14)22-19-21-10-12-9-17(25)23-16-7-8-20-11-15(16)18(12)24-19/h3-8,10-11H,2,9H2,1H3,(H,23,25)(H,21,22,24)
InChIKeyCMNMWXJPOUQMBC-UHFFFAOYSA-N
XLogP3.18
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one?
The IUPAC name of 4-(4-ethoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one (CID 45379716) is 4-(4-ethoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one.
What is the SMILES notation for 4-(4-ethoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one?
The canonical SMILES for 4-(4-ethoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one is CCOc1ccc(Nc2ncc3c(n2)-c2cnccc2NC(=O)C3)cc1.
What is the InChIKey of 4-(4-ethoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one?
The InChIKey is CMNMWXJPOUQMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-2-26-14-5-3-13(4-6-14)22-19-21-10-12-9-17(25)23-16-7-8-20-11-15(16)18(12)24-19/h3-8,10-11H,2,9H2,1H3,(H,23,25)(H,21,22,24).
What are the key properties of 4-(4-ethoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one?
4-(4-ethoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one has a molecular weight of 347.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one is sourced from PubChem (CID 45379716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).