(3aR)-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide

C20H18N4O3 — CID 9490395

IUPAC(3aR)-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESCc1nc2cc(NC(=O)c3ccc4c(c3)NC(=O)[C@H]3CCCN43)ccc2o1
InChIInChI=1S/C20H18N4O3/c1-11-21-15-10-13(5-7-18(15)27-11)22-19(25)12-4-6-16-14(9-12)23-20(26)17-3-2-8-24(16)17/h4-7,9-10,17H,2-3,8H2,1H3,(H,22,25)(H,23,26)/t17-/m1/s1
InChIKeyLXZQATRUXCJAQL-QGZVFWFLSA-N
MW362.39 g/mol
LogP3.31
Rot. Bonds2

About (3aR)-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide

(3aR)-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide (PubChem CID 9490395) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is (3aR)-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide.

Molecular Properties

Compound Name(3aR)-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
PubChem CID9490395
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name(3aR)-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESCc1nc2cc(NC(=O)c3ccc4c(c3)NC(=O)[C@H]3CCCN43)ccc2o1
InChIInChI=1S/C20H18N4O3/c1-11-21-15-10-13(5-7-18(15)27-11)22-19(25)12-4-6-16-14(9-12)23-20(26)17-3-2-8-24(16)17/h4-7,9-10,17H,2-3,8H2,1H3,(H,22,25)(H,23,26)/t17-/m1/s1
InChIKeyLXZQATRUXCJAQL-QGZVFWFLSA-N
XLogP3.31
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS)-N-(3-acetamidophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 25346744
(3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 9297945
4-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 42916122
N-(2-methyl-1,3-benzoxazol-5-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 26702181
4-oxo-N-pentan-3-yl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 17399239
N-cycloheptyl-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
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N-(2-methyl-1,3-benzoxazol-5-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
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(3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 9456576
(3aS)-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 41036602
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 9490505
(6aR)-6-oxo-N-(3-propan-2-yloxypropyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92726267
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(5-methyltetrazol-1-yl)benzamide
CID 91903490

Frequently Asked Questions

What is the IUPAC name of (3aR)-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The IUPAC name of (3aR)-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide (CID 9490395) is (3aR)-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide.
What is the SMILES notation for (3aR)-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The canonical SMILES for (3aR)-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide is Cc1nc2cc(NC(=O)c3ccc4c(c3)NC(=O)[C@H]3CCCN43)ccc2o1.
What is the InChIKey of (3aR)-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The InChIKey is LXZQATRUXCJAQL-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-11-21-15-10-13(5-7-18(15)27-11)22-19(25)12-4-6-16-14(9-12)23-20(26)17-3-2-8-24(16)17/h4-7,9-10,17H,2-3,8H2,1H3,(H,22,25)(H,23,26)/t17-/m1/s1.
What are the key properties of (3aR)-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
(3aR)-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide is sourced from PubChem (CID 9490395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).