1'-(3,5-dimethylbenzoyl)-1-ethyl-6-fluorospiro[3H-quinazoline-2,4'-piperidine]-4-one

C23H26FN3O2 — CID 53169465

IUPAC1'-(3,5-dimethylbenzoyl)-1-ethyl-6-fluorospiro[3H-quinazoline-2,4'-piperidine]-4-one
SMILESCCN1c2ccc(F)cc2C(=O)NC12CCN(C(=O)c1cc(C)cc(C)c1)CC2
InChIInChI=1S/C23H26FN3O2/c1-4-27-20-6-5-18(24)14-19(20)21(28)25-23(27)7-9-26(10-8-23)22(29)17-12-15(2)11-16(3)13-17/h5-6,11-14H,4,7-10H2,1-3H3,(H,25,28)
InChIKeyRHVAYLQTCINBMT-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.64
Rot. Bonds2

About 1'-(3,5-dimethylbenzoyl)-1-ethyl-6-fluorospiro[3H-quinazoline-2,4'-piperidine]-4-one

1'-(3,5-dimethylbenzoyl)-1-ethyl-6-fluorospiro[3H-quinazoline-2,4'-piperidine]-4-one (PubChem CID 53169465) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 1'-(3,5-dimethylbenzoyl)-1-ethyl-6-fluorospiro[3H-quinazoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(3,5-dimethylbenzoyl)-1-ethyl-6-fluorospiro[3H-quinazoline-2,4'-piperidine]-4-one
PubChem CID53169465
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name1'-(3,5-dimethylbenzoyl)-1-ethyl-6-fluorospiro[3H-quinazoline-2,4'-piperidine]-4-one
SMILESCCN1c2ccc(F)cc2C(=O)NC12CCN(C(=O)c1cc(C)cc(C)c1)CC2
InChIInChI=1S/C23H26FN3O2/c1-4-27-20-6-5-18(24)14-19(20)21(28)25-23(27)7-9-26(10-8-23)22(29)17-12-15(2)11-16(3)13-17/h5-6,11-14H,4,7-10H2,1-3H3,(H,25,28)
InChIKeyRHVAYLQTCINBMT-UHFFFAOYSA-N
XLogP3.64
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1'-(4-ethoxybenzoyl)-1-ethyl-6-methylspiro[3H-quinazoline-2,4'-piperidine]-4-one
CID 53169443
1'-(3,5-dimethylbenzoyl)-1-methylspiro[3H-quinazoline-2,4'-piperidine]-4-one
CID 53169309
1-ethyl-1'-[2-(4-methoxyphenyl)acetyl]-6-methylspiro[3H-quinazoline-2,4'-piperidine]-4-one
CID 53169446
(3,5-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 912606
(3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 17250049
7-chloro-1-ethyl-N-(4-methoxy-2-methylphenyl)-4-oxospiro[3H-quinazoline-2,4'-piperidine]-1'-carboxamide
CID 53169651
7-fluoro-1-methyl-1'-(2-phenylacetyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one
CID 53169379
1-ethyl-1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one
CID 16675382
6-bromo-1'-(4-fluorobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46077773
1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 63123254
(5S,7aR)-1'-(3,5-dimethylbenzoyl)-5-(3-fluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
CID 168761535
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 33014024

Frequently Asked Questions

What is the IUPAC name of 1'-(3,5-dimethylbenzoyl)-1-ethyl-6-fluorospiro[3H-quinazoline-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(3,5-dimethylbenzoyl)-1-ethyl-6-fluorospiro[3H-quinazoline-2,4'-piperidine]-4-one (CID 53169465) is 1'-(3,5-dimethylbenzoyl)-1-ethyl-6-fluorospiro[3H-quinazoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(3,5-dimethylbenzoyl)-1-ethyl-6-fluorospiro[3H-quinazoline-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(3,5-dimethylbenzoyl)-1-ethyl-6-fluorospiro[3H-quinazoline-2,4'-piperidine]-4-one is CCN1c2ccc(F)cc2C(=O)NC12CCN(C(=O)c1cc(C)cc(C)c1)CC2.
What is the InChIKey of 1'-(3,5-dimethylbenzoyl)-1-ethyl-6-fluorospiro[3H-quinazoline-2,4'-piperidine]-4-one?
The InChIKey is RHVAYLQTCINBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-4-27-20-6-5-18(24)14-19(20)21(28)25-23(27)7-9-26(10-8-23)22(29)17-12-15(2)11-16(3)13-17/h5-6,11-14H,4,7-10H2,1-3H3,(H,25,28).
What are the key properties of 1'-(3,5-dimethylbenzoyl)-1-ethyl-6-fluorospiro[3H-quinazoline-2,4'-piperidine]-4-one?
1'-(3,5-dimethylbenzoyl)-1-ethyl-6-fluorospiro[3H-quinazoline-2,4'-piperidine]-4-one has a molecular weight of 395.48 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3,5-dimethylbenzoyl)-1-ethyl-6-fluorospiro[3H-quinazoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 53169465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).