(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-oxopyrrolidine-3-carboxamide

C22H21N3O6 — CID 41188983

IUPAC(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-oxopyrrolidine-3-carboxamide
SMILESC[C@H]1Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2NC1=O
InChIInChI=1S/C22H21N3O6/c1-12-21(27)24-16-9-14(2-4-17(16)31-12)23-22(28)13-8-20(26)25(11-13)15-3-5-18-19(10-15)30-7-6-29-18/h2-5,9-10,12-13H,6-8,11H2,1H3,(H,23,28)(H,24,27)/t12-,13+/m1/s1
InChIKeyQCARYYOPDOJBBH-OLZOCXBDSA-N
MW423.43 g/mol
LogP2.17
Rot. Bonds3

About (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 41188983) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID41188983
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-oxopyrrolidine-3-carboxamide
SMILESC[C@H]1Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2NC1=O
InChIInChI=1S/C22H21N3O6/c1-12-21(27)24-16-9-14(2-4-17(16)31-12)23-22(28)13-8-20(26)25(11-13)15-3-5-18-19(10-15)30-7-6-29-18/h2-5,9-10,12-13H,6-8,11H2,1H3,(H,23,28)(H,24,27)/t12-,13+/m1/s1
InChIKeyQCARYYOPDOJBBH-OLZOCXBDSA-N
XLogP2.17
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-oxopyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42909279
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6484644
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26213308
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42655484
(3R)-N-(4-carbamoylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 7926395
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 41156033
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 3334662
N-(4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 18077892
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42999603
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 16545932

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-oxopyrrolidine-3-carboxamide (CID 41188983) is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-oxopyrrolidine-3-carboxamide is C[C@H]1Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2NC1=O.
What is the InChIKey of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is QCARYYOPDOJBBH-OLZOCXBDSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-12-21(27)24-16-9-14(2-4-17(16)31-12)23-22(28)13-8-20(26)25(11-13)15-3-5-18-19(10-15)30-7-6-29-18/h2-5,9-10,12-13H,6-8,11H2,1H3,(H,23,28)(H,24,27)/t12-,13+/m1/s1.
What are the key properties of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 423.43 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 41188983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).