3-[(3-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide

C24H28FN5O3 — CID 24804732

IUPAC3-[(3-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
SMILESCN1CCN(CCCNC(=O)c2ccc3c(=O)n(Cc4cccc(F)c4)c(=O)[nH]c3c2)CC1
InChIInChI=1S/C24H28FN5O3/c1-28-10-12-29(13-11-28)9-3-8-26-22(31)18-6-7-20-21(15-18)27-24(33)30(23(20)32)16-17-4-2-5-19(25)14-17/h2,4-7,14-15H,3,8-13,16H2,1H3,(H,26,31)(H,27,33)
InChIKeyZODSPFXUPNRTCL-UHFFFAOYSA-N
MW453.52 g/mol
LogP1.24
Rot. Bonds7

About 3-[(3-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide

3-[(3-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide (PubChem CID 24804732) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
PubChem CID24804732
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Name3-[(3-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
SMILESCN1CCN(CCCNC(=O)c2ccc3c(=O)n(Cc4cccc(F)c4)c(=O)[nH]c3c2)CC1
InChIInChI=1S/C24H28FN5O3/c1-28-10-12-29(13-11-28)9-3-8-26-22(31)18-6-7-20-21(15-18)27-24(33)30(23(20)32)16-17-4-2-5-19(25)14-17/h2,4-7,14-15H,3,8-13,16H2,1H3,(H,26,31)(H,27,33)
InChIKeyZODSPFXUPNRTCL-UHFFFAOYSA-N
XLogP1.24
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-ethylpiperidin-1-yl)propyl]-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 24804900
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 121020861
4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 6616320
N-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 15988112
2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
CID 69277947
2,4-dioxo-3-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-1H-quinazoline-7-carboxamide
CID 3241648
2,4-dioxo-3-phenyl-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
CID 41277198
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(morpholin-4-ylmethyl)benzamide
CID 99957182
3-ethyl-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 166246986
3-[2-(cyclohexen-1-yl)ethyl]-N-(3-morpholin-4-ylpropyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 4133085
methyl 3-[[4-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 6616146
3,4-diamino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 18999787

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide (CID 24804732) is 3-[(3-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide is CN1CCN(CCCNC(=O)c2ccc3c(=O)n(Cc4cccc(F)c4)c(=O)[nH]c3c2)CC1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide?
The InChIKey is ZODSPFXUPNRTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-28-10-12-29(13-11-28)9-3-8-26-22(31)18-6-7-20-21(15-18)27-24(33)30(23(20)32)16-17-4-2-5-19(25)14-17/h2,4-7,14-15H,3,8-13,16H2,1H3,(H,26,31)(H,27,33).
What are the key properties of 3-[(3-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide?
3-[(3-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 24804732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).