N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)-2-phenylacetamide;hydrate

C21H18N4O3 — CID 19066045

IUPACN-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)-2-phenylacetamide;hydrate
SMILESO.O=C(Cc1ccccc1)Nc1cccc2c1Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C21H16N4O2.H2O/c26-18(11-13-5-2-1-3-6-13)23-16-8-4-7-14-15(16)12-17-19(14)24-21(27)20-22-9-10-25(17)20;/h1-10H,11-12H2,(H,23,26)(H,24,27);1H2
InChIKeyPOCWSJUKTSJXFC-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.95
Rot. Bonds3

About N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)-2-phenylacetamide;hydrate

N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)-2-phenylacetamide;hydrate (PubChem CID 19066045) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)-2-phenylacetamide;hydrate.

Molecular Properties

Compound NameN-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)-2-phenylacetamide;hydrate
PubChem CID19066045
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC NameN-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)-2-phenylacetamide;hydrate
SMILESO.O=C(Cc1ccccc1)Nc1cccc2c1Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C21H16N4O2.H2O/c26-18(11-13-5-2-1-3-6-13)23-16-8-4-7-14-15(16)12-17-19(14)24-21(27)20-22-9-10-25(17)20;/h1-10H,11-12H2,(H,23,26)(H,24,27);1H2
InChIKeyPOCWSJUKTSJXFC-UHFFFAOYSA-N
XLogP1.95
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)-2-phenylacetamide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)-2-phenylacetamide;hydrate?
The IUPAC name of N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)-2-phenylacetamide;hydrate (CID 19066045) is N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)-2-phenylacetamide;hydrate.
What is the SMILES notation for N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)-2-phenylacetamide;hydrate?
The canonical SMILES for N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)-2-phenylacetamide;hydrate is O.O=C(Cc1ccccc1)Nc1cccc2c1Cc1c-2[nH]c(=O)c2nccn12.
What is the InChIKey of N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)-2-phenylacetamide;hydrate?
The InChIKey is POCWSJUKTSJXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2.H2O/c26-18(11-13-5-2-1-3-6-13)23-16-8-4-7-14-15(16)12-17-19(14)24-21(27)20-22-9-10-25(17)20;/h1-10H,11-12H2,(H,23,26)(H,24,27);1H2.
What are the key properties of N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)-2-phenylacetamide;hydrate?
N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)-2-phenylacetamide;hydrate has a molecular weight of 374.40 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)-2-phenylacetamide;hydrate is sourced from PubChem (CID 19066045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).