N-(4-cyclopropyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl)quinoxaline-2-carboxamide

C22H20N4O3 — CID 42804142

IUPACN-(4-cyclopropyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl)quinoxaline-2-carboxamide
SMILESCC1Oc2ccc(NC(=O)c3cnc4ccccc4n3)cc2CN(C2CC2)C1=O
InChIInChI=1S/C22H20N4O3/c1-13-22(28)26(16-7-8-16)12-14-10-15(6-9-20(14)29-13)24-21(27)19-11-23-17-4-2-3-5-18(17)25-19/h2-6,9-11,13,16H,7-8,12H2,1H3,(H,24,27)
InChIKeyHZNCBGDPGZJKIR-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.15
Rot. Bonds3

About N-(4-cyclopropyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl)quinoxaline-2-carboxamide

N-(4-cyclopropyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl)quinoxaline-2-carboxamide (PubChem CID 42804142) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-(4-cyclopropyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl)quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-(4-cyclopropyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl)quinoxaline-2-carboxamide
PubChem CID42804142
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC NameN-(4-cyclopropyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl)quinoxaline-2-carboxamide
SMILESCC1Oc2ccc(NC(=O)c3cnc4ccccc4n3)cc2CN(C2CC2)C1=O
InChIInChI=1S/C22H20N4O3/c1-13-22(28)26(16-7-8-16)12-14-10-15(6-9-20(14)29-13)24-21(27)19-11-23-17-4-2-3-5-18(17)25-19/h2-6,9-11,13,16H,7-8,12H2,1H3,(H,24,27)
InChIKeyHZNCBGDPGZJKIR-UHFFFAOYSA-N
XLogP3.15
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopropyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl)quinoxaline-2-carboxamide?
The IUPAC name of N-(4-cyclopropyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl)quinoxaline-2-carboxamide (CID 42804142) is N-(4-cyclopropyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl)quinoxaline-2-carboxamide.
What is the SMILES notation for N-(4-cyclopropyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl)quinoxaline-2-carboxamide?
The canonical SMILES for N-(4-cyclopropyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl)quinoxaline-2-carboxamide is CC1Oc2ccc(NC(=O)c3cnc4ccccc4n3)cc2CN(C2CC2)C1=O.
What is the InChIKey of N-(4-cyclopropyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl)quinoxaline-2-carboxamide?
The InChIKey is HZNCBGDPGZJKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-13-22(28)26(16-7-8-16)12-14-10-15(6-9-20(14)29-13)24-21(27)19-11-23-17-4-2-3-5-18(17)25-19/h2-6,9-11,13,16H,7-8,12H2,1H3,(H,24,27).
What are the key properties of N-(4-cyclopropyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl)quinoxaline-2-carboxamide?
N-(4-cyclopropyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl)quinoxaline-2-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopropyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl)quinoxaline-2-carboxamide is sourced from PubChem (CID 42804142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).