2-[(1S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one

C22H23N3O3 — CID 137167860

IUPAC2-[(1S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23N3O3/c1-14(21-23-17-6-3-2-5-16(17)22(26)24-21)25-10-4-7-18(25)15-8-9-19-20(13-15)28-12-11-27-19/h2-3,5-6,8-9,13-14,18H,4,7,10-12H2,1H3,(H,23,24,26)/t14-,18-/m0/s1
InChIKeyALLKNLMLWVDNNG-KSSFIOAISA-N
MW377.44 g/mol
LogP3.59
Rot. Bonds3

About 2-[(1S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 137167860) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[(1S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
PubChem CID137167860
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-[(1S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23N3O3/c1-14(21-23-17-6-3-2-5-16(17)22(26)24-21)25-10-4-7-18(25)15-8-9-19-20(13-15)28-12-11-27-19/h2-3,5-6,8-9,13-14,18H,4,7,10-12H2,1H3,(H,23,24,26)/t14-,18-/m0/s1
InChIKeyALLKNLMLWVDNNG-KSSFIOAISA-N
XLogP3.59
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one (CID 137167860) is 2-[(1S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one is C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[(1S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is ALLKNLMLWVDNNG-KSSFIOAISA-N. The full InChI is InChI=1S/C22H23N3O3/c1-14(21-23-17-6-3-2-5-16(17)22(26)24-21)25-10-4-7-18(25)15-8-9-19-20(13-15)28-12-11-27-19/h2-3,5-6,8-9,13-14,18H,4,7,10-12H2,1H3,(H,23,24,26)/t14-,18-/m0/s1.
What are the key properties of 2-[(1S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 377.44 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137167860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).