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2-chloro-9-cyclopentyl-7-fluoro-5,7-dimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine

C14H20ClFN4 — CID 87561047

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-chloro-9-cyclopentyl-7-fluoro-5,7-dimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine
SMILESCN1CC(C)(F)CN(C2CCCC2)c2nc(Cl)ncc21
InChIInChI=1S/C14H20ClFN4/c1-14(16)8-19(2)11-7-17-13(15)18-12(11)20(9-14)10-5-3-4-6-10/h7,10H,3-6,8-9H2,1-2H3
InChIKeyDDRQLRAWWYCVKZ-UHFFFAOYSA-N
MW298.79 g/mol
LogP3.06
Rot. Bonds1

About 2-chloro-9-cyclopentyl-7-fluoro-5,7-dimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine

2-chloro-9-cyclopentyl-7-fluoro-5,7-dimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine (PubChem CID 87561047) has the molecular formula C14H20ClFN4 and a molecular weight of 298.79 g/mol. Its IUPAC name is 2-chloro-9-cyclopentyl-7-fluoro-5,7-dimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine.

Molecular Properties

Compound Name2-chloro-9-cyclopentyl-7-fluoro-5,7-dimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine
PubChem CID87561047
Molecular FormulaC14H20ClFN4
Molecular Weight298.79 g/mol
Exact Mass298.14
IUPAC Name2-chloro-9-cyclopentyl-7-fluoro-5,7-dimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine
SMILESCN1CC(C)(F)CN(C2CCCC2)c2nc(Cl)ncc21
InChIInChI=1S/C14H20ClFN4/c1-14(16)8-19(2)11-7-17-13(15)18-12(11)20(9-14)10-5-3-4-6-10/h7,10H,3-6,8-9H2,1-2H3
InChIKeyDDRQLRAWWYCVKZ-UHFFFAOYSA-N
XLogP3.06
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-cyclopentyl-7-fluoro-5,7-dimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine?
The IUPAC name of 2-chloro-9-cyclopentyl-7-fluoro-5,7-dimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine (CID 87561047) is 2-chloro-9-cyclopentyl-7-fluoro-5,7-dimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine.
What is the SMILES notation for 2-chloro-9-cyclopentyl-7-fluoro-5,7-dimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine?
The canonical SMILES for 2-chloro-9-cyclopentyl-7-fluoro-5,7-dimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine is CN1CC(C)(F)CN(C2CCCC2)c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-9-cyclopentyl-7-fluoro-5,7-dimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine?
The InChIKey is DDRQLRAWWYCVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN4/c1-14(16)8-19(2)11-7-17-13(15)18-12(11)20(9-14)10-5-3-4-6-10/h7,10H,3-6,8-9H2,1-2H3.
What are the key properties of 2-chloro-9-cyclopentyl-7-fluoro-5,7-dimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine?
2-chloro-9-cyclopentyl-7-fluoro-5,7-dimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine has a molecular weight of 298.79 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-cyclopentyl-7-fluoro-5,7-dimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine is sourced from PubChem (CID 87561047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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