4-[2-[2-[3-(2,2-difluoroethyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one

C21H26F2N4O3 — CID 126950329

IUPAC4-[2-[2-[3-(2,2-difluoroethyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one
SMILESO=C1CCOCCN1CCN1CCCC1c1nc2ccccc2c(=O)n1CC(F)F
InChIInChI=1S/C21H26F2N4O3/c22-18(23)14-27-20(24-16-5-2-1-4-15(16)21(27)29)17-6-3-8-25(17)9-10-26-11-13-30-12-7-19(26)28/h1-2,4-5,17-18H,3,6-14H2
InChIKeyIWZBDZOXKJZWCZ-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.05
Rot. Bonds6

About 4-[2-[2-[3-(2,2-difluoroethyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one

4-[2-[2-[3-(2,2-difluoroethyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one (PubChem CID 126950329) has the molecular formula C21H26F2N4O3 and a molecular weight of 420.46 g/mol. Its IUPAC name is 4-[2-[2-[3-(2,2-difluoroethyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[2-[2-[3-(2,2-difluoroethyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one
PubChem CID126950329
Molecular FormulaC21H26F2N4O3
Molecular Weight420.46 g/mol
Exact Mass420.20
IUPAC Name4-[2-[2-[3-(2,2-difluoroethyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one
SMILESO=C1CCOCCN1CCN1CCCC1c1nc2ccccc2c(=O)n1CC(F)F
InChIInChI=1S/C21H26F2N4O3/c22-18(23)14-27-20(24-16-5-2-1-4-15(16)21(27)29)17-6-3-8-25(17)9-10-26-11-13-30-12-7-19(26)28/h1-2,4-5,17-18H,3,6-14H2
InChIKeyIWZBDZOXKJZWCZ-UHFFFAOYSA-N
XLogP2.05
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one
CID 126950630
3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950337
4-[2-[2-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-1-yl]ethyl]morpholin-3-one
CID 126949530
3-(2,2-difluoroethyl)-2-[1-[2-(4-methylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950322
4-[2-[2-(4-oxo-3H-quinazolin-2-yl)pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one
CID 137209624
2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950251
3-(2,2-difluoroethyl)-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950183
2-(1-cyclopentylpyrrolidin-2-yl)-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950162
2-[1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950296
2-[1-[(2-cyclopropylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950256
3-(2,2-difluoroethyl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950318
3-(2,2-difluoroethyl)-2-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950297

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-(2,2-difluoroethyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[2-[2-[3-(2,2-difluoroethyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one (CID 126950329) is 4-[2-[2-[3-(2,2-difluoroethyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[2-[2-[3-(2,2-difluoroethyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[2-[2-[3-(2,2-difluoroethyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one is O=C1CCOCCN1CCN1CCCC1c1nc2ccccc2c(=O)n1CC(F)F.
What is the InChIKey of 4-[2-[2-[3-(2,2-difluoroethyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one?
The InChIKey is IWZBDZOXKJZWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O3/c22-18(23)14-27-20(24-16-5-2-1-4-15(16)21(27)29)17-6-3-8-25(17)9-10-26-11-13-30-12-7-19(26)28/h1-2,4-5,17-18H,3,6-14H2.
What are the key properties of 4-[2-[2-[3-(2,2-difluoroethyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one?
4-[2-[2-[3-(2,2-difluoroethyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one has a molecular weight of 420.46 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[3-(2,2-difluoroethyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 126950329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).