(1R,2R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C24H21N3O4 — CID 135921585

IUPAC(1R,2R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@H]1[C@H](c2nc3ccccc3c(=O)[nH]2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C24H21N3O4/c28-23-16-3-1-2-4-17(16)26-22(27-23)20-13-5-6-14(11-13)21(20)24(29)25-15-7-8-18-19(12-15)31-10-9-30-18/h1-8,12-14,20-21H,9-11H2,(H,25,29)(H,26,27,28)/t13-,14+,20-,21-/m1/s1
InChIKeyPMSFNLFFZOXGNV-RZVAPFGTSA-N
MW415.45 g/mol
LogP3.24
Rot. Bonds3

About (1R,2R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 135921585) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is (1R,2R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID135921585
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name(1R,2R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@H]1[C@H](c2nc3ccccc3c(=O)[nH]2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C24H21N3O4/c28-23-16-3-1-2-4-17(16)26-22(27-23)20-13-5-6-14(11-13)21(20)24(29)25-15-7-8-18-19(12-15)31-10-9-30-18/h1-8,12-14,20-21H,9-11H2,(H,25,29)(H,26,27,28)/t13-,14+,20-,21-/m1/s1
InChIKeyPMSFNLFFZOXGNV-RZVAPFGTSA-N
XLogP3.24
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-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

(1R,2R,3R,4R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 135624111
(1R,2S,3S,4R)-3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 136832350
N-(1,3-benzodioxol-5-yl)-1-(4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide
CID 167838729
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135616506
(1R,2S,3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27510989
(1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51418234
(1S,2R,3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98118784
(1S,2S,3R,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98293033
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-4-carboxamide
CID 70698584
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
(1R,2S,3R,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11905228
trans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 11881118

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 135921585) is (1R,2R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)[C@H]1[C@H](c2nc3ccccc3c(=O)[nH]2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is PMSFNLFFZOXGNV-RZVAPFGTSA-N. The full InChI is InChI=1S/C24H21N3O4/c28-23-16-3-1-2-4-17(16)26-22(27-23)20-13-5-6-14(11-13)21(20)24(29)25-15-7-8-18-19(12-15)31-10-9-30-18/h1-8,12-14,20-21H,9-11H2,(H,25,29)(H,26,27,28)/t13-,14+,20-,21-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 135921585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).