(6S)-4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol

C13H14ClFN4O2 — CID 171613284

IUPAC(6S)-4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol
SMILESCc1nc(N2CCOC[C@@H](O)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C13H14ClFN4O2/c1-7-17-11-9(4-16-12(14)10(11)15)13(18-7)19-2-3-21-6-8(20)5-19/h4,8,20H,2-3,5-6H2,1H3/t8-/m0/s1
InChIKeyNNKYYNRWGXKTSJ-QMMMGPOBSA-N
MW312.73 g/mol
LogP1.32
Rot. Bonds1

About (6S)-4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol

(6S)-4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol (PubChem CID 171613284) has the molecular formula C13H14ClFN4O2 and a molecular weight of 312.73 g/mol. Its IUPAC name is (6S)-4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name(6S)-4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol
PubChem CID171613284
Molecular FormulaC13H14ClFN4O2
Molecular Weight312.73 g/mol
Exact Mass312.08
IUPAC Name(6S)-4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol
SMILESCc1nc(N2CCOC[C@@H](O)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C13H14ClFN4O2/c1-7-17-11-9(4-16-12(14)10(11)15)13(18-7)19-2-3-21-6-8(20)5-19/h4,8,20H,2-3,5-6H2,1H3/t8-/m0/s1
InChIKeyNNKYYNRWGXKTSJ-QMMMGPOBSA-N
XLogP1.32
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S)-4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
CID 155629906
7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
CID 155629954
(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylazepan-3-ol
CID 164534310
(3R)-1-[7-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534336
(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164534367
1-(2,7-Dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 164534531
1-(7-Chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164534563
1-[7-Chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534569
(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164534628
7-chloro-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine-2-carbonitrile
CID 164534675
1-[7-Chloro-2-[2-(dimethylamino)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 164534780
4-[7-Chloro-8-fluoro-2-[(2-methyl-1-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 164534855

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol?
The IUPAC name of (6S)-4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol (CID 171613284) is (6S)-4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol.
What is the SMILES notation for (6S)-4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol?
The canonical SMILES for (6S)-4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol is Cc1nc(N2CCOC[C@@H](O)C2)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of (6S)-4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol?
The InChIKey is NNKYYNRWGXKTSJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14ClFN4O2/c1-7-17-11-9(4-16-12(14)10(11)15)13(18-7)19-2-3-21-6-8(20)5-19/h4,8,20H,2-3,5-6H2,1H3/t8-/m0/s1.
What are the key properties of (6S)-4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol?
(6S)-4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol has a molecular weight of 312.73 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol is sourced from PubChem (CID 171613284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).