N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide

C20H19N3O4 — CID 17407733

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)NC(=O)C1CCCN21
InChIInChI=1S/C20H19N3O4/c24-19(21-10-12-3-6-17-18(8-12)27-11-26-17)13-4-5-15-14(9-13)22-20(25)16-2-1-7-23(15)16/h3-6,8-9,16H,1-2,7,10-11H2,(H,21,24)(H,22,25)
InChIKeySNOUVSMWTSSYIW-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.27
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide (PubChem CID 17407733) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
PubChem CID17407733
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)NC(=O)C1CCCN21
InChIInChI=1S/C20H19N3O4/c24-19(21-10-12-3-6-17-18(8-12)27-11-26-17)13-4-5-15-14(9-13)22-20(25)16-2-1-7-23(15)16/h3-6,8-9,16H,1-2,7,10-11H2,(H,21,24)(H,22,25)
InChIKeySNOUVSMWTSSYIW-UHFFFAOYSA-N
XLogP2.27
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349902
(6aS)-N-[(4-fluorophenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92726258
(6aS)-N-[(4-ethoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92751386
N-[2-(4-chlorophenyl)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 20883657
N-[(4-ethoxy-3-methoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349938
N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 847892
N-[(2,3-dimethoxyphenyl)methyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 46273863
(6aS)-N-[(2-methoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92726254
(3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 9456576
4-oxo-N-pentan-3-yl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 17399239
N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110746360
6-oxo-N-(3-phenylpropyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349894

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide (CID 17407733) is N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)NC(=O)C1CCCN21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The InChIKey is SNOUVSMWTSSYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c24-19(21-10-12-3-6-17-18(8-12)27-11-26-17)13-4-5-15-14(9-13)22-20(25)16-2-1-7-23(15)16/h3-6,8-9,16H,1-2,7,10-11H2,(H,21,24)(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide is sourced from PubChem (CID 17407733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).