4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol

C12H11Cl2FN4O2 — CID 176594104

IUPAC4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol
SMILESOC1COCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C12H11Cl2FN4O2/c13-10-8(15)9-7(3-16-10)11(18-12(14)17-9)19-1-2-21-5-6(20)4-19/h3,6,20H,1-2,4-5H2
InChIKeyGCRKLPJTZRVABC-UHFFFAOYSA-N
MW333.15 g/mol
LogP1.67
Rot. Bonds1

About 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol

4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol (PubChem CID 176594104) has the molecular formula C12H11Cl2FN4O2 and a molecular weight of 333.15 g/mol. Its IUPAC name is 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol
PubChem CID176594104
Molecular FormulaC12H11Cl2FN4O2
Molecular Weight333.15 g/mol
Exact Mass332.02
IUPAC Name4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol
SMILESOC1COCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C12H11Cl2FN4O2/c13-10-8(15)9-7(3-16-10)11(18-12(14)17-9)19-1-2-21-5-6(20)4-19/h3,6,20H,1-2,4-5H2
InChIKeyGCRKLPJTZRVABC-UHFFFAOYSA-N
XLogP1.67
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol?
The IUPAC name of 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol (CID 176594104) is 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol?
The canonical SMILES for 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol is OC1COCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1.
What is the InChIKey of 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol?
The InChIKey is GCRKLPJTZRVABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2FN4O2/c13-10-8(15)9-7(3-16-10)11(18-12(14)17-9)19-1-2-21-5-6(20)4-19/h3,6,20H,1-2,4-5H2.
What are the key properties of 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol?
4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol has a molecular weight of 333.15 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol is sourced from PubChem (CID 176594104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).