3-(4-fluoro-7-methylcyclohepta-2,4-dien-1-yl)-7-methyl-2-pentyl-8,9-dihydrocycloocta[d]pyrimidin-4-one

C24H31FN2O — CID 123241964

IUPAC3-(4-fluoro-7-methylcyclohepta-2,4-dien-1-yl)-7-methyl-2-pentyl-8,9-dihydrocycloocta[d]pyrimidin-4-one
SMILESCCCCCc1nc2c(c(=O)n1C1C=CC(F)=CCC1C)=CC=C(C)CCC=2
InChIInChI=1S/C24H31FN2O/c1-4-5-6-10-23-26-21-9-7-8-17(2)11-15-20(21)24(28)27(23)22-16-14-19(25)13-12-18(22)3/h9,11,13-16,18,22H,4-8,10,12H2,1-3H3
InChIKeyQYVKHZPQNLVQDH-UHFFFAOYSA-N
MW382.52 g/mol
LogP4.27
Rot. Bonds5

About 3-(4-fluoro-7-methylcyclohepta-2,4-dien-1-yl)-7-methyl-2-pentyl-8,9-dihydrocycloocta[d]pyrimidin-4-one

3-(4-fluoro-7-methylcyclohepta-2,4-dien-1-yl)-7-methyl-2-pentyl-8,9-dihydrocycloocta[d]pyrimidin-4-one (PubChem CID 123241964) has the molecular formula C24H31FN2O and a molecular weight of 382.52 g/mol. Its IUPAC name is 3-(4-fluoro-7-methylcyclohepta-2,4-dien-1-yl)-7-methyl-2-pentyl-8,9-dihydrocycloocta[d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-fluoro-7-methylcyclohepta-2,4-dien-1-yl)-7-methyl-2-pentyl-8,9-dihydrocycloocta[d]pyrimidin-4-one
PubChem CID123241964
Molecular FormulaC24H31FN2O
Molecular Weight382.52 g/mol
Exact Mass382.24
IUPAC Name3-(4-fluoro-7-methylcyclohepta-2,4-dien-1-yl)-7-methyl-2-pentyl-8,9-dihydrocycloocta[d]pyrimidin-4-one
SMILESCCCCCc1nc2c(c(=O)n1C1C=CC(F)=CCC1C)=CC=C(C)CCC=2
InChIInChI=1S/C24H31FN2O/c1-4-5-6-10-23-26-21-9-7-8-17(2)11-15-20(21)24(28)27(23)22-16-14-19(25)13-12-18(22)3/h9,11,13-16,18,22H,4-8,10,12H2,1-3H3
InChIKeyQYVKHZPQNLVQDH-UHFFFAOYSA-N
XLogP4.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-Ethyl-7-ethylimino-3-methyl-5-methylidene-1-propan-2-yl-8,9-dihydropyrido[3,2-c]azepin-2-one
CID 137127233
(5E,6E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethylidene-2-(3-methylbutan-2-yl)-6-(2-methylpropylidene)pyrimidin-4-one
CID 144829397

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-7-methylcyclohepta-2,4-dien-1-yl)-7-methyl-2-pentyl-8,9-dihydrocycloocta[d]pyrimidin-4-one?
The IUPAC name of 3-(4-fluoro-7-methylcyclohepta-2,4-dien-1-yl)-7-methyl-2-pentyl-8,9-dihydrocycloocta[d]pyrimidin-4-one (CID 123241964) is 3-(4-fluoro-7-methylcyclohepta-2,4-dien-1-yl)-7-methyl-2-pentyl-8,9-dihydrocycloocta[d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-fluoro-7-methylcyclohepta-2,4-dien-1-yl)-7-methyl-2-pentyl-8,9-dihydrocycloocta[d]pyrimidin-4-one?
The canonical SMILES for 3-(4-fluoro-7-methylcyclohepta-2,4-dien-1-yl)-7-methyl-2-pentyl-8,9-dihydrocycloocta[d]pyrimidin-4-one is CCCCCc1nc2c(c(=O)n1C1C=CC(F)=CCC1C)=CC=C(C)CCC=2.
What is the InChIKey of 3-(4-fluoro-7-methylcyclohepta-2,4-dien-1-yl)-7-methyl-2-pentyl-8,9-dihydrocycloocta[d]pyrimidin-4-one?
The InChIKey is QYVKHZPQNLVQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O/c1-4-5-6-10-23-26-21-9-7-8-17(2)11-15-20(21)24(28)27(23)22-16-14-19(25)13-12-18(22)3/h9,11,13-16,18,22H,4-8,10,12H2,1-3H3.
What are the key properties of 3-(4-fluoro-7-methylcyclohepta-2,4-dien-1-yl)-7-methyl-2-pentyl-8,9-dihydrocycloocta[d]pyrimidin-4-one?
3-(4-fluoro-7-methylcyclohepta-2,4-dien-1-yl)-7-methyl-2-pentyl-8,9-dihydrocycloocta[d]pyrimidin-4-one has a molecular weight of 382.52 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-7-methylcyclohepta-2,4-dien-1-yl)-7-methyl-2-pentyl-8,9-dihydrocycloocta[d]pyrimidin-4-one is sourced from PubChem (CID 123241964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).