3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one

C19H21F2N5O2 — CID 126898018

IUPAC3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one
SMILESCc1oncc1CN1CCN(c2ccc3c(=O)n(CC(F)F)cnc3c2)CC1
InChIInChI=1S/C19H21F2N5O2/c1-13-14(9-23-28-13)10-24-4-6-25(7-5-24)15-2-3-16-17(8-15)22-12-26(19(16)27)11-18(20)21/h2-3,8-9,12,18H,4-7,10-11H2,1H3
InChIKeyCOAGJOIDYOSYQJ-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.28
Rot. Bonds5

About 3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one

3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one (PubChem CID 126898018) has the molecular formula C19H21F2N5O2 and a molecular weight of 389.41 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one
PubChem CID126898018
Molecular FormulaC19H21F2N5O2
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one
SMILESCc1oncc1CN1CCN(c2ccc3c(=O)n(CC(F)F)cnc3c2)CC1
InChIInChI=1S/C19H21F2N5O2/c1-13-14(9-23-28-13)10-24-4-6-25(7-5-24)15-2-3-16-17(8-15)22-12-26(19(16)27)11-18(20)21/h2-3,8-9,12,18H,4-7,10-11H2,1H3
InChIKeyCOAGJOIDYOSYQJ-UHFFFAOYSA-N
XLogP2.28
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one
CID 126898110
3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898086
3-(2,2-difluoroethyl)-7-[4-[2-(2-methyl-1,3-oxazol-5-yl)ethyl]piperazin-1-yl]quinazolin-4-one
CID 126898131
3-(2,2-difluoroethyl)-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898139
3-(2,2-difluoroethyl)-7-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]quinazolin-4-one
CID 126897925
3-(2,2-difluoroethyl)-7-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one
CID 126898251
3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one
CID 126897980
3-(2,2-difluoroethyl)-7-[4-(4-methyl-3-oxopyrazin-2-yl)piperazin-1-yl]quinazolin-4-one
CID 126898025
3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898061
3-(2,2-difluoroethyl)-7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one
CID 126898039
7-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one
CID 126898652
7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898211

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one (CID 126898018) is 3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one is Cc1oncc1CN1CCN(c2ccc3c(=O)n(CC(F)F)cnc3c2)CC1.
What is the InChIKey of 3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one?
The InChIKey is COAGJOIDYOSYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O2/c1-13-14(9-23-28-13)10-24-4-6-25(7-5-24)15-2-3-16-17(8-15)22-12-26(19(16)27)11-18(20)21/h2-3,8-9,12,18H,4-7,10-11H2,1H3.
What are the key properties of 3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one?
3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one has a molecular weight of 389.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 126898018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).