N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-phenylcyclopropane-1-carboxamide

C20H16N4O2 — CID 135543617

IUPACN-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-phenylcyclopropane-1-carboxamide
SMILESO=C1NN=Cc2c[nH]c3cc(NC(=O)C4CC4c4ccccc4)cc1c23
InChIInChI=1S/C20H16N4O2/c25-19(15-8-14(15)11-4-2-1-3-5-11)23-13-6-16-18-12(9-21-17(18)7-13)10-22-24-20(16)26/h1-7,9-10,14-15,21H,8H2,(H,23,25)(H,24,26)
InChIKeyZKHDDJKHTPLPOQ-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.99
Rot. Bonds3

About N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-phenylcyclopropane-1-carboxamide

N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-phenylcyclopropane-1-carboxamide (PubChem CID 135543617) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-phenylcyclopropane-1-carboxamide
PubChem CID135543617
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC NameN-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-phenylcyclopropane-1-carboxamide
SMILESO=C1NN=Cc2c[nH]c3cc(NC(=O)C4CC4c4ccccc4)cc1c23
InChIInChI=1S/C20H16N4O2/c25-19(15-8-14(15)11-4-2-1-3-5-11)23-13-6-16-18-12(9-21-17(18)7-13)10-22-24-20(16)26/h1-7,9-10,14-15,21H,8H2,(H,23,25)(H,24,26)
InChIKeyZKHDDJKHTPLPOQ-UHFFFAOYSA-N
XLogP2.99
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-phenylcyclopropane-1-carboxamide (CID 135543617) is N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-phenylcyclopropane-1-carboxamide is O=C1NN=Cc2c[nH]c3cc(NC(=O)C4CC4c4ccccc4)cc1c23.
What is the InChIKey of N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-phenylcyclopropane-1-carboxamide?
The InChIKey is ZKHDDJKHTPLPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c25-19(15-8-14(15)11-4-2-1-3-5-11)23-13-6-16-18-12(9-21-17(18)7-13)10-22-24-20(16)26/h1-7,9-10,14-15,21H,8H2,(H,23,25)(H,24,26).
What are the key properties of N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-phenylcyclopropane-1-carboxamide?
N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-phenylcyclopropane-1-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 135543617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).