5-(cyclopenten-1-yl)-5-fluoro-2,7-dimethyl-1,2,3,4,4a,8,9,9a-octahydrocyclohepta[d]pyrimidine

C16H25FN2 — CID 163833751

IUPAC5-(cyclopenten-1-yl)-5-fluoro-2,7-dimethyl-1,2,3,4,4a,8,9,9a-octahydrocyclohepta[d]pyrimidine
SMILESCC1=CC(F)(C2=CCCC2)C2CNC(C)NC2CC1
InChIInChI=1S/C16H25FN2/c1-11-7-8-15-14(10-18-12(2)19-15)16(17,9-11)13-5-3-4-6-13/h5,9,12,14-15,18-19H,3-4,6-8,10H2,1-2H3
InChIKeyOFXDLYKHCIGFKW-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.07
Rot. Bonds1

About 5-(cyclopenten-1-yl)-5-fluoro-2,7-dimethyl-1,2,3,4,4a,8,9,9a-octahydrocyclohepta[d]pyrimidine

5-(cyclopenten-1-yl)-5-fluoro-2,7-dimethyl-1,2,3,4,4a,8,9,9a-octahydrocyclohepta[d]pyrimidine (PubChem CID 163833751) has the molecular formula C16H25FN2 and a molecular weight of 264.39 g/mol. Its IUPAC name is 5-(cyclopenten-1-yl)-5-fluoro-2,7-dimethyl-1,2,3,4,4a,8,9,9a-octahydrocyclohepta[d]pyrimidine.

Molecular Properties

Compound Name5-(cyclopenten-1-yl)-5-fluoro-2,7-dimethyl-1,2,3,4,4a,8,9,9a-octahydrocyclohepta[d]pyrimidine
PubChem CID163833751
Molecular FormulaC16H25FN2
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC Name5-(cyclopenten-1-yl)-5-fluoro-2,7-dimethyl-1,2,3,4,4a,8,9,9a-octahydrocyclohepta[d]pyrimidine
SMILESCC1=CC(F)(C2=CCCC2)C2CNC(C)NC2CC1
InChIInChI=1S/C16H25FN2/c1-11-7-8-15-14(10-18-12(2)19-15)16(17,9-11)13-5-3-4-6-13/h5,9,12,14-15,18-19H,3-4,6-8,10H2,1-2H3
InChIKeyOFXDLYKHCIGFKW-UHFFFAOYSA-N
XLogP3.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopenten-1-yl)-5-fluoro-2,7-dimethyl-1,2,3,4,4a,8,9,9a-octahydrocyclohepta[d]pyrimidine?
The IUPAC name of 5-(cyclopenten-1-yl)-5-fluoro-2,7-dimethyl-1,2,3,4,4a,8,9,9a-octahydrocyclohepta[d]pyrimidine (CID 163833751) is 5-(cyclopenten-1-yl)-5-fluoro-2,7-dimethyl-1,2,3,4,4a,8,9,9a-octahydrocyclohepta[d]pyrimidine.
What is the SMILES notation for 5-(cyclopenten-1-yl)-5-fluoro-2,7-dimethyl-1,2,3,4,4a,8,9,9a-octahydrocyclohepta[d]pyrimidine?
The canonical SMILES for 5-(cyclopenten-1-yl)-5-fluoro-2,7-dimethyl-1,2,3,4,4a,8,9,9a-octahydrocyclohepta[d]pyrimidine is CC1=CC(F)(C2=CCCC2)C2CNC(C)NC2CC1.
What is the InChIKey of 5-(cyclopenten-1-yl)-5-fluoro-2,7-dimethyl-1,2,3,4,4a,8,9,9a-octahydrocyclohepta[d]pyrimidine?
The InChIKey is OFXDLYKHCIGFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2/c1-11-7-8-15-14(10-18-12(2)19-15)16(17,9-11)13-5-3-4-6-13/h5,9,12,14-15,18-19H,3-4,6-8,10H2,1-2H3.
What are the key properties of 5-(cyclopenten-1-yl)-5-fluoro-2,7-dimethyl-1,2,3,4,4a,8,9,9a-octahydrocyclohepta[d]pyrimidine?
5-(cyclopenten-1-yl)-5-fluoro-2,7-dimethyl-1,2,3,4,4a,8,9,9a-octahydrocyclohepta[d]pyrimidine has a molecular weight of 264.39 g/mol, XLogP of 3.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopenten-1-yl)-5-fluoro-2,7-dimethyl-1,2,3,4,4a,8,9,9a-octahydrocyclohepta[d]pyrimidine is sourced from PubChem (CID 163833751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).