2-[(1R)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one

C23H26N3O3+ — CID 135830074

IUPAC2-[(1R)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H25N3O3/c1-15(22-24-18-7-3-2-6-17(18)23(27)25-22)26-11-4-8-19(26)16-9-10-20-21(14-16)29-13-5-12-28-20/h2-3,6-7,9-10,14-15,19H,4-5,8,11-13H2,1H3,(H,24,25,27)/p+1/t15-,19-/m1/s1
InChIKeyALPVPVGQMKFUTN-DNVCBOLYSA-O
MW392.48 g/mol
LogP2.57
Rot. Bonds3

About 2-[(1R)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one

2-[(1R)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 135830074) has the molecular formula C23H26N3O3+ and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[(1R)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
PubChem CID135830074
Molecular FormulaC23H26N3O3+
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC Name2-[(1R)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H25N3O3/c1-15(22-24-18-7-3-2-6-17(18)23(27)25-22)26-11-4-8-19(26)16-9-10-20-21(14-16)29-13-5-12-28-20/h2-3,6-7,9-10,14-15,19H,4-5,8,11-13H2,1H3,(H,24,25,27)/p+1/t15-,19-/m1/s1
InChIKeyALPVPVGQMKFUTN-DNVCBOLYSA-O
XLogP2.57
TPSA68.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1R)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[(1S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135830073
2-[(1S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 137167860
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 135720313
(2S)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N,N-diethyl-2-phenylacetamide
CID 11935843
2-[[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135600134
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 135782817
2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one
CID 135612925
2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one
CID 135729642
2-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole
CID 9467266
2-[(1R)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135808761
2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135739690
2-(1-morpholin-4-ylethyl)-3H-quinazolin-4-one
CID 135406762

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one (CID 135830074) is 2-[(1R)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one is C[C@H](c1nc2ccccc2c(=O)[nH]1)[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[(1R)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is ALPVPVGQMKFUTN-DNVCBOLYSA-O. The full InChI is InChI=1S/C23H25N3O3/c1-15(22-24-18-7-3-2-6-17(18)23(27)25-22)26-11-4-8-19(26)16-9-10-20-21(14-16)29-13-5-12-28-20/h2-3,6-7,9-10,14-15,19H,4-5,8,11-13H2,1H3,(H,24,25,27)/p+1/t15-,19-/m1/s1.
What are the key properties of 2-[(1R)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 392.48 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135830074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).