3-[[4-[4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]-fluoromethyl]-6-hydroxy-1H-quinazoline-2,4-dione

C25H31FN4O5 — CID 123848451

IUPAC3-[[4-[4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]-fluoromethyl]-6-hydroxy-1H-quinazoline-2,4-dione
SMILESCC1CN(C(=O)C2CCC(C(F)n3c(=O)[nH]c4ccc(O)cc4c3=O)CC2)CCN1C(=O)C1CC1
InChIInChI=1S/C25H31FN4O5/c1-14-13-28(10-11-29(14)23(33)17-6-7-17)22(32)16-4-2-15(3-5-16)21(26)30-24(34)19-12-18(31)8-9-20(19)27-25(30)35/h8-9,12,14-17,21,31H,2-7,10-11,13H2,1H3,(H,27,35)
InChIKeyUUKKYKPQKCGHJH-UHFFFAOYSA-N
MW486.54 g/mol
LogP2.14
Rot. Bonds4

About 3-[[4-[4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]-fluoromethyl]-6-hydroxy-1H-quinazoline-2,4-dione

3-[[4-[4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]-fluoromethyl]-6-hydroxy-1H-quinazoline-2,4-dione (PubChem CID 123848451) has the molecular formula C25H31FN4O5 and a molecular weight of 486.54 g/mol. Its IUPAC name is 3-[[4-[4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]-fluoromethyl]-6-hydroxy-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[4-[4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]-fluoromethyl]-6-hydroxy-1H-quinazoline-2,4-dione
PubChem CID123848451
Molecular FormulaC25H31FN4O5
Molecular Weight486.54 g/mol
Exact Mass486.23
IUPAC Name3-[[4-[4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]-fluoromethyl]-6-hydroxy-1H-quinazoline-2,4-dione
SMILESCC1CN(C(=O)C2CCC(C(F)n3c(=O)[nH]c4ccc(O)cc4c3=O)CC2)CCN1C(=O)C1CC1
InChIInChI=1S/C25H31FN4O5/c1-14-13-28(10-11-29(14)23(33)17-6-7-17)22(32)16-4-2-15(3-5-16)21(26)30-24(34)19-12-18(31)8-9-20(19)27-25(30)35/h8-9,12,14-17,21,31H,2-7,10-11,13H2,1H3,(H,27,35)
InChIKeyUUKKYKPQKCGHJH-UHFFFAOYSA-N
XLogP2.14
TPSA115.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]-fluoromethyl]-6-hydroxy-1H-quinazoline-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3'-(4-hydroxyphenyl)-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one
CID 686788
2-[4-(4-Fluoro-benzyl)-piperidine-1-carbonyl]-6-hydroxy-1H-quinolin-4-one
CID 11509163
6-hydroxy-2-[4-(4-methyl-benzyl)-piperidine-1-carbonyl]-1H-quinolin-4-one
CID 11538083
3-[[4-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]cyclohexyl]methyl]-6-methoxy-1-methylquinazoline-2,4-dione
CID 51352765
3-hydroxy-2-(3-hydroxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 4688899
2-(3-hydroxyphenyl)-3-phenyl-2,3-dihydroquinazolin-4(1H)-one
CID 2888388
15-[2-(Dimethylamino)ethyl]-10-[2-(dimethylamino)ethylamino]-5-hydroxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione
CID 392572
15-[2-(Dimethylamino)ethyl]-10-[2-(dimethylamino)ethylamino]-5-hydroxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione;dihydrobromide
CID 10077287
3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)-N-(2-hydroxy-4-methylphenyl)propanamide
CID 25589747
10-[2-(Dimethylamino)ethylamino]-5-hydroxy-15-propyl-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione
CID 44374788
2-(3-hydroxyphenyl)-1,3-dimethyl-2H-quinazolin-4-one
CID 3121404
3-[trans-4-(4-Isobutyryl-piperazine-1-carbonyl)-cyclohexylmethyl]-6-methoxy-1H-quinazoline-2,4-dione
CID 51039151

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]-fluoromethyl]-6-hydroxy-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[4-[4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]-fluoromethyl]-6-hydroxy-1H-quinazoline-2,4-dione (CID 123848451) is 3-[[4-[4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]-fluoromethyl]-6-hydroxy-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[4-[4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]-fluoromethyl]-6-hydroxy-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[4-[4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]-fluoromethyl]-6-hydroxy-1H-quinazoline-2,4-dione is CC1CN(C(=O)C2CCC(C(F)n3c(=O)[nH]c4ccc(O)cc4c3=O)CC2)CCN1C(=O)C1CC1.
What is the InChIKey of 3-[[4-[4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]-fluoromethyl]-6-hydroxy-1H-quinazoline-2,4-dione?
The InChIKey is UUKKYKPQKCGHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O5/c1-14-13-28(10-11-29(14)23(33)17-6-7-17)22(32)16-4-2-15(3-5-16)21(26)30-24(34)19-12-18(31)8-9-20(19)27-25(30)35/h8-9,12,14-17,21,31H,2-7,10-11,13H2,1H3,(H,27,35).
What are the key properties of 3-[[4-[4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]-fluoromethyl]-6-hydroxy-1H-quinazoline-2,4-dione?
3-[[4-[4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]-fluoromethyl]-6-hydroxy-1H-quinazoline-2,4-dione has a molecular weight of 486.54 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]-fluoromethyl]-6-hydroxy-1H-quinazoline-2,4-dione is sourced from PubChem (CID 123848451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).