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

C23H25N3O3 — CID 135830073

IUPAC2-[(1S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[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)/t15-,19+/m0/s1
InChIKeyALPVPVGQMKFUTN-HNAYVOBHSA-N
MW391.47 g/mol
LogP3.98
Rot. Bonds3

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

2-[(1S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 135830073) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[(1S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
PubChem CID135830073
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[(1S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[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)/t15-,19+/m0/s1
InChIKeyALPVPVGQMKFUTN-HNAYVOBHSA-N
XLogP3.98
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(1S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 137167860
2-[(1S)-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 137048409
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
2-[1-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135687205
2-(1-morpholin-4-ylethyl)-3H-quinazolin-4-one
CID 135406762
(2R)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 40792196
2-[1-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136912907
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 135720313
2-[(1R)-1-[(2R)-2-methylmorpholin-4-yl]ethyl]-3H-quinazolin-4-one
CID 136756837
2-[(1R)-1-(4-benzylpiperidin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135612926
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9434707
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one
CID 124733339

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one (CID 135830073) is 2-[(1S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one is C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[(1S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is ALPVPVGQMKFUTN-HNAYVOBHSA-N. 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)/t15-,19+/m0/s1.
What are the key properties of 2-[(1S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 391.47 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135830073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).