2-[[1,3-benzoxazol-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one

C22H22N4O3 — CID 135941862

IUPAC2-[[1,3-benzoxazol-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN(Cc2nc3ccccc3o2)C[C@H]2CCCO2)nc2ccccc12
InChIInChI=1S/C22H22N4O3/c27-22-16-7-1-2-8-17(16)23-20(25-22)13-26(12-15-6-5-11-28-15)14-21-24-18-9-3-4-10-19(18)29-21/h1-4,7-10,15H,5-6,11-14H2,(H,23,25,27)/t15-/m1/s1
InChIKeyFSQYCRIDDPZKJL-OAHLLOKOSA-N
MW390.44 g/mol
LogP3.25
Rot. Bonds6

About 2-[[1,3-benzoxazol-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one

2-[[1,3-benzoxazol-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one (PubChem CID 135941862) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[[1,3-benzoxazol-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[1,3-benzoxazol-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one
PubChem CID135941862
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name2-[[1,3-benzoxazol-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN(Cc2nc3ccccc3o2)C[C@H]2CCCO2)nc2ccccc12
InChIInChI=1S/C22H22N4O3/c27-22-16-7-1-2-8-17(16)23-20(25-22)13-26(12-15-6-5-11-28-15)14-21-24-18-9-3-4-10-19(18)29-21/h1-4,7-10,15H,5-6,11-14H2,(H,23,25,27)/t15-/m1/s1
InChIKeyFSQYCRIDDPZKJL-OAHLLOKOSA-N
XLogP3.25
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[1,3-benzoxazol-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[ethyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one
CID 135808114
2-[[oxolan-2-ylmethyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]-3H-quinazolin-4-one
CID 135928644
N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,2-diphenylacetamide
CID 136772433
3-methyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 135715107
N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-phenoxyacetamide
CID 135830344
5-methyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 135616548
3-fluoro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135722369
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(2S)-oxolan-2-yl]methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 136877404
N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrazine-2-carboxamide
CID 135758858
3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide
CID 135920659
3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789311
2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135888215

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzoxazol-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[1,3-benzoxazol-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one (CID 135941862) is 2-[[1,3-benzoxazol-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[1,3-benzoxazol-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[1,3-benzoxazol-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN(Cc2nc3ccccc3o2)C[C@H]2CCCO2)nc2ccccc12.
What is the InChIKey of 2-[[1,3-benzoxazol-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one?
The InChIKey is FSQYCRIDDPZKJL-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-22-16-7-1-2-8-17(16)23-20(25-22)13-26(12-15-6-5-11-28-15)14-21-24-18-9-3-4-10-19(18)29-21/h1-4,7-10,15H,5-6,11-14H2,(H,23,25,27)/t15-/m1/s1.
What are the key properties of 2-[[1,3-benzoxazol-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one?
2-[[1,3-benzoxazol-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one has a molecular weight of 390.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-benzoxazol-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135941862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).