2-chloro-9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

C15H20ClFN4O — CID 58214903

IUPAC2-chloro-9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCCC1(F)CN(C2CCCC2)c2nc(Cl)ncc2N(C)C1=O
InChIInChI=1S/C15H20ClFN4O/c1-3-15(17)9-21(10-6-4-5-7-10)12-11(20(2)13(15)22)8-18-14(16)19-12/h8,10H,3-7,9H2,1-2H3
InChIKeyHSJYTIXLSWDOSJ-UHFFFAOYSA-N
MW326.80 g/mol
LogP2.97
Rot. Bonds2

About 2-chloro-9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

2-chloro-9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 58214903) has the molecular formula C15H20ClFN4O and a molecular weight of 326.80 g/mol. Its IUPAC name is 2-chloro-9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name2-chloro-9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID58214903
Molecular FormulaC15H20ClFN4O
Molecular Weight326.80 g/mol
Exact Mass326.13
IUPAC Name2-chloro-9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCCC1(F)CN(C2CCCC2)c2nc(Cl)ncc2N(C)C1=O
InChIInChI=1S/C15H20ClFN4O/c1-3-15(17)9-21(10-6-4-5-7-10)12-11(20(2)13(15)22)8-18-14(16)19-12/h8,10H,3-7,9H2,1-2H3
InChIKeyHSJYTIXLSWDOSJ-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one with MolForge

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Related Compounds

7-chloro-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 25241864
4-[(9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide
CID 25252912
9-cyclopentyl-2-(N-ethyl-3,5-difluoroanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 67364345
9-cyclopentyl-7,7-difluoro-2-[(4-methoxyphenyl)methylamino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 167462806
(6aS)-2-chloro-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 91827947
2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
CID 58154012
2-chloro-6a-ethyl-5-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-h]pteridin-6-one;methane
CID 158651053
2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 86637523
9-cyclopentyl-2-(N-ethyl-4-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 67363100
2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 67176003
2-chloro-8-cyclopentyl-5,7-dimethyl-6-methylidene-7H-pteridine
CID 123734885
2-chloro-5-methyl-9-(2-oxocyclopentyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
CID 86617565

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 2-chloro-9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 58214903) is 2-chloro-9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 2-chloro-9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 2-chloro-9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is CCC1(F)CN(C2CCCC2)c2nc(Cl)ncc2N(C)C1=O.
What is the InChIKey of 2-chloro-9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is HSJYTIXLSWDOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN4O/c1-3-15(17)9-21(10-6-4-5-7-10)12-11(20(2)13(15)22)8-18-14(16)19-12/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 2-chloro-9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
2-chloro-9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 326.80 g/mol, XLogP of 2.97, 2 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-ethyl-7-fluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 58214903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).