N-[2-(cyclohepta-1,3-dien-1-ylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]benzamide

C27H25N3O2 — CID 143000649

IUPACN-[2-(cyclohepta-1,3-dien-1-ylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]benzamide
SMILESO=C(Nc1nc2c(nc1CC1=CC=CCCC1)-c1ccc(O)cc1CC2)c1ccccc1
InChIInChI=1S/C27H25N3O2/c31-21-13-14-22-20(17-21)12-15-23-25(22)28-24(16-18-8-4-1-2-5-9-18)26(29-23)30-27(32)19-10-6-3-7-11-19/h1,3-4,6-8,10-11,13-14,17,31H,2,5,9,12,15-16H2,(H,29,30,32)
InChIKeyZVGWKTXOLXKTKE-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.41
Rot. Bonds4

About N-[2-(cyclohepta-1,3-dien-1-ylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]benzamide

N-[2-(cyclohepta-1,3-dien-1-ylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]benzamide (PubChem CID 143000649) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[2-(cyclohepta-1,3-dien-1-ylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-(cyclohepta-1,3-dien-1-ylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]benzamide
PubChem CID143000649
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC NameN-[2-(cyclohepta-1,3-dien-1-ylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]benzamide
SMILESO=C(Nc1nc2c(nc1CC1=CC=CCCC1)-c1ccc(O)cc1CC2)c1ccccc1
InChIInChI=1S/C27H25N3O2/c31-21-13-14-22-20(17-21)12-15-23-25(22)28-24(16-18-8-4-1-2-5-9-18)26(29-23)30-27(32)19-10-6-3-7-11-19/h1,3-4,6-8,10-11,13-14,17,31H,2,5,9,12,15-16H2,(H,29,30,32)
InChIKeyZVGWKTXOLXKTKE-UHFFFAOYSA-N
XLogP5.41
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohepta-1,3-dien-1-ylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]benzamide?
The IUPAC name of N-[2-(cyclohepta-1,3-dien-1-ylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]benzamide (CID 143000649) is N-[2-(cyclohepta-1,3-dien-1-ylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]benzamide.
What is the SMILES notation for N-[2-(cyclohepta-1,3-dien-1-ylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]benzamide?
The canonical SMILES for N-[2-(cyclohepta-1,3-dien-1-ylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]benzamide is O=C(Nc1nc2c(nc1CC1=CC=CCCC1)-c1ccc(O)cc1CC2)c1ccccc1.
What is the InChIKey of N-[2-(cyclohepta-1,3-dien-1-ylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]benzamide?
The InChIKey is ZVGWKTXOLXKTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c31-21-13-14-22-20(17-21)12-15-23-25(22)28-24(16-18-8-4-1-2-5-9-18)26(29-23)30-27(32)19-10-6-3-7-11-19/h1,3-4,6-8,10-11,13-14,17,31H,2,5,9,12,15-16H2,(H,29,30,32).
What are the key properties of N-[2-(cyclohepta-1,3-dien-1-ylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]benzamide?
N-[2-(cyclohepta-1,3-dien-1-ylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]benzamide has a molecular weight of 423.52 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohepta-1,3-dien-1-ylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]benzamide is sourced from PubChem (CID 143000649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).