7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one;ethane

C16H21ClF2N4O — CID 176950902

IUPAC7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one;ethane
SMILESCC.CC1CCCCN(c2nc(=O)[nH]c3c(F)c(Cl)ncc23)C1F
InChIInChI=1S/C14H15ClF2N4O.C2H6/c1-7-4-2-3-5-21(12(7)17)13-8-6-18-11(15)9(16)10(8)19-14(22)20-13;1-2/h6-7,12H,2-5H2,1H3,(H,19,20,22);1-2H3
InChIKeyNMRBJMNFCHUTSC-UHFFFAOYSA-N
MW358.82 g/mol
LogP4.06
Rot. Bonds1

About 7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one;ethane

7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one;ethane (PubChem CID 176950902) has the molecular formula C16H21ClF2N4O and a molecular weight of 358.82 g/mol. Its IUPAC name is 7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one;ethane.

Molecular Properties

Compound Name7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one;ethane
PubChem CID176950902
Molecular FormulaC16H21ClF2N4O
Molecular Weight358.82 g/mol
Exact Mass358.14
IUPAC Name7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one;ethane
SMILESCC.CC1CCCCN(c2nc(=O)[nH]c3c(F)c(Cl)ncc23)C1F
InChIInChI=1S/C14H15ClF2N4O.C2H6/c1-7-4-2-3-5-21(12(7)17)13-8-6-18-11(15)9(16)10(8)19-14(22)20-13;1-2/h6-7,12H,2-5H2,1H3,(H,19,20,22);1-2H3
InChIKeyNMRBJMNFCHUTSC-UHFFFAOYSA-N
XLogP4.06
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one;ethane with MolForge

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Related Compounds

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3,5-difluorophenyl)-1,4-diazepane-1-carboxamide
CID 2795787
tert-butyl 3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645436
tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166095847
tert-butyl 4-(2,7-dichloro-8-fluoro-2-methyl-1H-pyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 170594085
7-chloro-8-fluoro-4-[8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 172109615
Tert-butyl 3-(7-chloro-8-fluoro-1-methyl-2-oxopyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172264403
(1S,5R)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174214089
7-chloro-8-fluoro-4-[(1S,7R)-8-fluoro-8lambda3-ioda-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176950910
7-chloro-8-fluoro-4-[(1R,7S)-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176950962
7-chloro-8-fluoro-4-[(8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951052
8-fluoro-7-methyl-4-(6-methyl-1,4-oxazepan-4-yl)-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951078
8-fluoro-7-methyl-4-(3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951106

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one;ethane?
The IUPAC name of 7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one;ethane (CID 176950902) is 7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one;ethane.
What is the SMILES notation for 7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one;ethane?
The canonical SMILES for 7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one;ethane is CC.CC1CCCCN(c2nc(=O)[nH]c3c(F)c(Cl)ncc23)C1F.
What is the InChIKey of 7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one;ethane?
The InChIKey is NMRBJMNFCHUTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2N4O.C2H6/c1-7-4-2-3-5-21(12(7)17)13-8-6-18-11(15)9(16)10(8)19-14(22)20-13;1-2/h6-7,12H,2-5H2,1H3,(H,19,20,22);1-2H3.
What are the key properties of 7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one;ethane?
7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one;ethane has a molecular weight of 358.82 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one;ethane is sourced from PubChem (CID 176950902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).