3-propan-2-yl-7-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one

C23H29N5O2 — CID 126897505

IUPAC3-propan-2-yl-7-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one
SMILESCC(C)n1cnc2cc(N3CCN(Cc4noc5c4CCCC5)CC3)ccc2c1=O
InChIInChI=1S/C23H29N5O2/c1-16(2)28-15-24-20-13-17(7-8-19(20)23(28)29)27-11-9-26(10-12-27)14-21-18-5-3-4-6-22(18)30-25-21/h7-8,13,15-16H,3-6,9-12,14H2,1-2H3
InChIKeyROICODLNIOQUBH-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.17
Rot. Bonds4

About 3-propan-2-yl-7-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one

3-propan-2-yl-7-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one (PubChem CID 126897505) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-propan-2-yl-7-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-propan-2-yl-7-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one
PubChem CID126897505
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name3-propan-2-yl-7-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one
SMILESCC(C)n1cnc2cc(N3CCN(Cc4noc5c4CCCC5)CC3)ccc2c1=O
InChIInChI=1S/C23H29N5O2/c1-16(2)28-15-24-20-13-17(7-8-19(20)23(28)29)27-11-9-26(10-12-27)14-21-18-5-3-4-6-22(18)30-25-21/h7-8,13,15-16H,3-6,9-12,14H2,1-2H3
InChIKeyROICODLNIOQUBH-UHFFFAOYSA-N
XLogP3.17
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-propan-2-yl-7-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-propan-2-yl-7-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazin-1-yl]quinazolin-4-one
CID 126897472
7-[4-(1,2,4-oxadiazol-3-ylmethyl)piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897363
7-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897342
7-[4-[(2-methylpyrimidin-5-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897440
7-[4-[(2-methyl-3-oxopyridazin-4-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897419
3-propan-2-yl-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126897487
7-[4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897524
7-[4-[(4-methyl-5-oxopyrazin-2-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897425
7-[4-[(1-methyl-2-oxopyrimidin-5-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897418
7-[4-[2-(2-methyl-1,3-oxazol-5-yl)ethyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897479
3-propan-2-yl-7-(4-pyridin-4-ylpiperazin-1-yl)quinazolin-4-one
CID 126897323
7-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897400

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-7-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one?
The IUPAC name of 3-propan-2-yl-7-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one (CID 126897505) is 3-propan-2-yl-7-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one.
What is the SMILES notation for 3-propan-2-yl-7-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one?
The canonical SMILES for 3-propan-2-yl-7-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one is CC(C)n1cnc2cc(N3CCN(Cc4noc5c4CCCC5)CC3)ccc2c1=O.
What is the InChIKey of 3-propan-2-yl-7-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one?
The InChIKey is ROICODLNIOQUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-16(2)28-15-24-20-13-17(7-8-19(20)23(28)29)27-11-9-26(10-12-27)14-21-18-5-3-4-6-22(18)30-25-21/h7-8,13,15-16H,3-6,9-12,14H2,1-2H3.
What are the key properties of 3-propan-2-yl-7-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one?
3-propan-2-yl-7-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one has a molecular weight of 407.52 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-7-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 126897505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).