2-[[ethyl-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

C26H32FN5O4 — CID 135893272

IUPAC2-[[ethyl-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCCN(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1
InChIInChI=1S/C26H32FN5O4/c1-4-30(17-24-28-21-16-23(36-3)22(35-2)15-20(21)26(34)29-24)10-9-25(33)32-13-11-31(12-14-32)19-7-5-18(27)6-8-19/h5-8,15-16H,4,9-14,17H2,1-3H3,(H,28,29,34)
InChIKeyGYVSMDREGHGJJY-UHFFFAOYSA-N
MW497.57 g/mol
LogP2.64
Rot. Bonds9

About 2-[[ethyl-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[[ethyl-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135893272) has the molecular formula C26H32FN5O4 and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-[[ethyl-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[ethyl-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135893272
Molecular FormulaC26H32FN5O4
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC Name2-[[ethyl-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCCN(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1
InChIInChI=1S/C26H32FN5O4/c1-4-30(17-24-28-21-16-23(36-3)22(35-2)15-20(21)26(34)29-24)10-9-25(33)32-13-11-31(12-14-32)19-7-5-18(27)6-8-19/h5-8,15-16H,4,9-14,17H2,1-3H3,(H,28,29,34)
InChIKeyGYVSMDREGHGJJY-UHFFFAOYSA-N
XLogP2.64
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[ethyl-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135519701
2-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135739497
4-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 135973687
1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-fluorophenyl)thiourea
CID 135789372
2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 29133153
methyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate
CID 135808592
2-[[ethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135808562
2-[[ethyl(piperidin-4-ylmethyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 137154641
3-(dipropylamino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109033107
N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-methyl-5-methylsulfanylbenzamide
CID 135949353
2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135670647
2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135808598

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[ethyl-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135893272) is 2-[[ethyl-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[ethyl-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[ethyl-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is CCN(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1.
What is the InChIKey of 2-[[ethyl-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is GYVSMDREGHGJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O4/c1-4-30(17-24-28-21-16-23(36-3)22(35-2)15-20(21)26(34)29-24)10-9-25(33)32-13-11-31(12-14-32)19-7-5-18(27)6-8-19/h5-8,15-16H,4,9-14,17H2,1-3H3,(H,28,29,34).
What are the key properties of 2-[[ethyl-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[ethyl-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 497.57 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135893272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).