3-(cyclopropylmethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one

C22H29N3O3 — CID 126949821

IUPAC3-(cyclopropylmethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2CC2COCCOC2)n1CC1CC1
InChIInChI=1S/C22H29N3O3/c26-22-18-4-1-2-5-19(18)23-21(25(22)13-16-7-8-16)20-6-3-9-24(20)12-17-14-27-10-11-28-15-17/h1-2,4-5,16-17,20H,3,6-15H2
InChIKeySBHZXVZBIAJRGP-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.61
Rot. Bonds5

About 3-(cyclopropylmethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one

3-(cyclopropylmethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one (PubChem CID 126949821) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
PubChem CID126949821
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name3-(cyclopropylmethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2CC2COCCOC2)n1CC1CC1
InChIInChI=1S/C22H29N3O3/c26-22-18-4-1-2-5-19(18)23-21(25(22)13-16-7-8-16)20-6-3-9-24(20)12-17-14-27-10-11-28-15-17/h1-2,4-5,16-17,20H,3,6-15H2
InChIKeySBHZXVZBIAJRGP-UHFFFAOYSA-N
XLogP2.61
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950337
3-(2-methoxyethyl)-2-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126951333
3-(cyclopropylmethyl)-2-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126949720
4-[[2-[3-(cyclopropylmethyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 126949716
3-(cyclopropylmethyl)-2-[1-[(1-methyl-6-oxopyrimidin-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126949759
3-(cyclopropylmethyl)-2-[1-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126949766
3-(cyclopropylmethyl)-2-[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 126949702
3-(cyclopropylmethyl)-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 126949849
2-(chloromethyl)-3-(oxolan-3-ylmethyl)quinazolin-4-one
CID 62823318
3-(cyclopropylmethyl)-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]quinazolin-4-one
CID 126949743
4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one
CID 126950630
4-[2-[2-[3-(2,2-difluoroethyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one
CID 126950329

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one?
The IUPAC name of 3-(cyclopropylmethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one (CID 126949821) is 3-(cyclopropylmethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one.
What is the SMILES notation for 3-(cyclopropylmethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one?
The canonical SMILES for 3-(cyclopropylmethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one is O=c1c2ccccc2nc(C2CCCN2CC2COCCOC2)n1CC1CC1.
What is the InChIKey of 3-(cyclopropylmethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one?
The InChIKey is SBHZXVZBIAJRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c26-22-18-4-1-2-5-19(18)23-21(25(22)13-16-7-8-16)20-6-3-9-24(20)12-17-14-27-10-11-28-15-17/h1-2,4-5,16-17,20H,3,6-15H2.
What are the key properties of 3-(cyclopropylmethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one?
3-(cyclopropylmethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one has a molecular weight of 383.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 126949821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).