4-fluoro-N-[4-[1-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]ethyl]phenyl]benzamide

C27H25FN4O3 — CID 60538144

IUPAC4-fluoro-N-[4-[1-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]ethyl]phenyl]benzamide
SMILESCc1cccc2c(=O)n(CCC(=O)NC(C)c3ccc(NC(=O)c4ccc(F)cc4)cc3)cnc12
InChIInChI=1S/C27H25FN4O3/c1-17-4-3-5-23-25(17)29-16-32(27(23)35)15-14-24(33)30-18(2)19-8-12-22(13-9-19)31-26(34)20-6-10-21(28)11-7-20/h3-13,16,18H,14-15H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyHZNCEJGGAYJVQO-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.36
Rot. Bonds7

About 4-fluoro-N-[4-[1-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]ethyl]phenyl]benzamide

4-fluoro-N-[4-[1-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]ethyl]phenyl]benzamide (PubChem CID 60538144) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is 4-fluoro-N-[4-[1-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]ethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[1-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]ethyl]phenyl]benzamide
PubChem CID60538144
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Name4-fluoro-N-[4-[1-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]ethyl]phenyl]benzamide
SMILESCc1cccc2c(=O)n(CCC(=O)NC(C)c3ccc(NC(=O)c4ccc(F)cc4)cc3)cnc12
InChIInChI=1S/C27H25FN4O3/c1-17-4-3-5-23-25(17)29-16-32(27(23)35)15-14-24(33)30-18(2)19-8-12-22(13-9-19)31-26(34)20-6-10-21(28)11-7-20/h3-13,16,18H,14-15H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyHZNCEJGGAYJVQO-UHFFFAOYSA-N
XLogP4.36
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl]propanamide
CID 27146491
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 51272559
N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 51273270
N,N-diethyl-4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]benzamide
CID 39723808
N'-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]benzohydrazide
CID 25326839
4-chloro-N'-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]benzohydrazide
CID 27147734
N-[4-[(1S)-1-[(2,8-dimethylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide
CID 68940079
4-(8-methyl-4-oxoquinazolin-3-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 40876453
4-chloro-3-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]-N-propan-2-ylbenzamide
CID 60532069
3-fluoro-N-[2-methoxy-5-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl]benzamide
CID 55725734
N-[1-(4-fluorophenyl)ethyl]-N-methyl-4-(8-methyl-4-oxoquinazolin-3-yl)butanamide
CID 18121933
3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]propanamide
CID 55811016

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[1-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]ethyl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[1-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]ethyl]phenyl]benzamide (CID 60538144) is 4-fluoro-N-[4-[1-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]ethyl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[1-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]ethyl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[1-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]ethyl]phenyl]benzamide is Cc1cccc2c(=O)n(CCC(=O)NC(C)c3ccc(NC(=O)c4ccc(F)cc4)cc3)cnc12.
What is the InChIKey of 4-fluoro-N-[4-[1-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]ethyl]phenyl]benzamide?
The InChIKey is HZNCEJGGAYJVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-17-4-3-5-23-25(17)29-16-32(27(23)35)15-14-24(33)30-18(2)19-8-12-22(13-9-19)31-26(34)20-6-10-21(28)11-7-20/h3-13,16,18H,14-15H2,1-2H3,(H,30,33)(H,31,34).
What are the key properties of 4-fluoro-N-[4-[1-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]ethyl]phenyl]benzamide?
4-fluoro-N-[4-[1-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]ethyl]phenyl]benzamide has a molecular weight of 472.52 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[1-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]ethyl]phenyl]benzamide is sourced from PubChem (CID 60538144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).