N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide

C23H26N4O3 — CID 45167013

IUPACN-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide
SMILESCCC1CN(CCNC(=O)c2cccc3nccnc23)Cc2cc(OC)ccc2O1
InChIInChI=1S/C23H26N4O3/c1-3-17-15-27(14-16-13-18(29-2)7-8-21(16)30-17)12-11-26-23(28)19-5-4-6-20-22(19)25-10-9-24-20/h4-10,13,17H,3,11-12,14-15H2,1-2H3,(H,26,28)
InChIKeyCUKCUGAHQDGSNR-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.04
Rot. Bonds6

About N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide

N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide (PubChem CID 45167013) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide
PubChem CID45167013
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide
SMILESCCC1CN(CCNC(=O)c2cccc3nccnc23)Cc2cc(OC)ccc2O1
InChIInChI=1S/C23H26N4O3/c1-3-17-15-27(14-16-13-18(29-2)7-8-21(16)30-17)12-11-26-23(28)19-5-4-6-20-22(19)25-10-9-24-20/h4-10,13,17H,3,11-12,14-15H2,1-2H3,(H,26,28)
InChIKeyCUKCUGAHQDGSNR-UHFFFAOYSA-N
XLogP3.04
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide?
The IUPAC name of N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide (CID 45167013) is N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide.
What is the SMILES notation for N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide?
The canonical SMILES for N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide is CCC1CN(CCNC(=O)c2cccc3nccnc23)Cc2cc(OC)ccc2O1.
What is the InChIKey of N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide?
The InChIKey is CUKCUGAHQDGSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-3-17-15-27(14-16-13-18(29-2)7-8-21(16)30-17)12-11-26-23(28)19-5-4-6-20-22(19)25-10-9-24-20/h4-10,13,17H,3,11-12,14-15H2,1-2H3,(H,26,28).
What are the key properties of N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide?
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]quinoxaline-5-carboxamide is sourced from PubChem (CID 45167013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).