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

C13H13Cl2FN4O2 — CID 171613346

IUPAC(6S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol
SMILESC[C@@]1(O)COCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C13H13Cl2FN4O2/c1-13(21)5-20(2-3-22-6-13)11-7-4-17-10(14)8(16)9(7)18-12(15)19-11/h4,21H,2-3,5-6H2,1H3/t13-/m0/s1
InChIKeyNQOINPBWGAKCTK-ZDUSSCGKSA-N
MW347.18 g/mol
LogP2.06
Rot. Bonds1

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

(6S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol (PubChem CID 171613346) has the molecular formula C13H13Cl2FN4O2 and a molecular weight of 347.18 g/mol. Its IUPAC name is (6S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name(6S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol
PubChem CID171613346
Molecular FormulaC13H13Cl2FN4O2
Molecular Weight347.18 g/mol
Exact Mass346.04
IUPAC Name(6S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol
SMILESC[C@@]1(O)COCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C13H13Cl2FN4O2/c1-13(21)5-20(2-3-22-6-13)11-7-4-17-10(14)8(16)9(7)18-12(15)19-11/h4,21H,2-3,5-6H2,1H3/t13-/m0/s1
InChIKeyNQOINPBWGAKCTK-ZDUSSCGKSA-N
XLogP2.06
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 52.06
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 (6S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol?
The IUPAC name of (6S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol (CID 171613346) is (6S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol.
What is the SMILES notation for (6S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol?
The canonical SMILES for (6S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol is C[C@@]1(O)COCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1.
What is the InChIKey of (6S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol?
The InChIKey is NQOINPBWGAKCTK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H13Cl2FN4O2/c1-13(21)5-20(2-3-22-6-13)11-7-4-17-10(14)8(16)9(7)18-12(15)19-11/h4,21H,2-3,5-6H2,1H3/t13-/m0/s1.
What are the key properties of (6S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol?
(6S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 347.18 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 171613346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).