3-(2,2-difluoroethyl)-7-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethyl)piperazin-1-yl]quinazolin-4-one

C21H24F2N6O2 — CID 126898071

IUPAC3-(2,2-difluoroethyl)-7-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethyl)piperazin-1-yl]quinazolin-4-one
SMILESO=c1c2ccc(N3CCN(Cc4cn5c(n4)COCC5)CC3)cc2ncn1CC(F)F
InChIInChI=1S/C21H24F2N6O2/c22-19(23)12-29-14-24-18-9-16(1-2-17(18)21(29)30)27-5-3-26(4-6-27)10-15-11-28-7-8-31-13-20(28)25-15/h1-2,9,11,14,19H,3-8,10,12-13H2
InChIKeyCMUFWSDRDPOXJH-UHFFFAOYSA-N
MW430.46 g/mol
LogP1.71
Rot. Bonds5

About 3-(2,2-difluoroethyl)-7-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethyl)piperazin-1-yl]quinazolin-4-one

3-(2,2-difluoroethyl)-7-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethyl)piperazin-1-yl]quinazolin-4-one (PubChem CID 126898071) has the molecular formula C21H24F2N6O2 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-7-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethyl)piperazin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-7-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethyl)piperazin-1-yl]quinazolin-4-one
PubChem CID126898071
Molecular FormulaC21H24F2N6O2
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name3-(2,2-difluoroethyl)-7-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethyl)piperazin-1-yl]quinazolin-4-one
SMILESO=c1c2ccc(N3CCN(Cc4cn5c(n4)COCC5)CC3)cc2ncn1CC(F)F
InChIInChI=1S/C21H24F2N6O2/c22-19(23)12-29-14-24-18-9-16(1-2-17(18)21(29)30)27-5-3-26(4-6-27)10-15-11-28-7-8-31-13-20(28)25-15/h1-2,9,11,14,19H,3-8,10,12-13H2
InChIKeyCMUFWSDRDPOXJH-UHFFFAOYSA-N
XLogP1.71
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-7-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethyl)piperazin-1-yl]quinazolin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-7-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethyl)piperazin-1-yl]quinazolin-4-one (CID 126898071) is 3-(2,2-difluoroethyl)-7-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethyl)piperazin-1-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-7-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethyl)piperazin-1-yl]quinazolin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-7-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethyl)piperazin-1-yl]quinazolin-4-one is O=c1c2ccc(N3CCN(Cc4cn5c(n4)COCC5)CC3)cc2ncn1CC(F)F.
What is the InChIKey of 3-(2,2-difluoroethyl)-7-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethyl)piperazin-1-yl]quinazolin-4-one?
The InChIKey is CMUFWSDRDPOXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O2/c22-19(23)12-29-14-24-18-9-16(1-2-17(18)21(29)30)27-5-3-26(4-6-27)10-15-11-28-7-8-31-13-20(28)25-15/h1-2,9,11,14,19H,3-8,10,12-13H2.
What are the key properties of 3-(2,2-difluoroethyl)-7-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethyl)piperazin-1-yl]quinazolin-4-one?
3-(2,2-difluoroethyl)-7-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethyl)piperazin-1-yl]quinazolin-4-one has a molecular weight of 430.46 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-7-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethyl)piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 126898071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).