(6S)-2-(6-ethoxy-2-ethyl-3-pyridinyl)-6-(fluoromethyl)-6-(methoxymethyl)-3,9-dimethyl-5,7-dihydrocyclohepta[b]pyridine

C24H31FN2O2 — CID 143580491

IUPAC(6S)-2-(6-ethoxy-2-ethyl-3-pyridinyl)-6-(fluoromethyl)-6-(methoxymethyl)-3,9-dimethyl-5,7-dihydrocyclohepta[b]pyridine
SMILESCCOc1ccc(-c2nc3c(cc2C)C[C@](CF)(COC)CC=C3C)c(CC)n1
InChIInChI=1S/C24H31FN2O2/c1-6-20-19(8-9-21(26-20)29-7-2)23-17(4)12-18-13-24(14-25,15-28-5)11-10-16(3)22(18)27-23/h8-10,12H,6-7,11,13-15H2,1-5H3/t24-/m1/s1
InChIKeyQSCLBLDQLMQQMY-XMMPIXPASA-N
MW398.52 g/mol
LogP5.36
Rot. Bonds7

About (6S)-2-(6-ethoxy-2-ethyl-3-pyridinyl)-6-(fluoromethyl)-6-(methoxymethyl)-3,9-dimethyl-5,7-dihydrocyclohepta[b]pyridine

(6S)-2-(6-ethoxy-2-ethyl-3-pyridinyl)-6-(fluoromethyl)-6-(methoxymethyl)-3,9-dimethyl-5,7-dihydrocyclohepta[b]pyridine (PubChem CID 143580491) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is (6S)-2-(6-ethoxy-2-ethyl-3-pyridinyl)-6-(fluoromethyl)-6-(methoxymethyl)-3,9-dimethyl-5,7-dihydrocyclohepta[b]pyridine.

Molecular Properties

Compound Name(6S)-2-(6-ethoxy-2-ethyl-3-pyridinyl)-6-(fluoromethyl)-6-(methoxymethyl)-3,9-dimethyl-5,7-dihydrocyclohepta[b]pyridine
PubChem CID143580491
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Name(6S)-2-(6-ethoxy-2-ethyl-3-pyridinyl)-6-(fluoromethyl)-6-(methoxymethyl)-3,9-dimethyl-5,7-dihydrocyclohepta[b]pyridine
SMILESCCOc1ccc(-c2nc3c(cc2C)C[C@](CF)(COC)CC=C3C)c(CC)n1
InChIInChI=1S/C24H31FN2O2/c1-6-20-19(8-9-21(26-20)29-7-2)23-17(4)12-18-13-24(14-25,15-28-5)11-10-16(3)22(18)27-23/h8-10,12H,6-7,11,13-15H2,1-5H3/t24-/m1/s1
InChIKeyQSCLBLDQLMQQMY-XMMPIXPASA-N
XLogP5.36
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(6-ethoxy-2-ethyl-3-pyridinyl)-3,6-dimethyl-1H-pyrrolo[3,2-b]pyridine;pentan-1-ol
CID 143580486
5-(2-ethyl-6-methoxy-3-pyridinyl)-3,6-dimethyl-1-propan-2-ylpyrrolo[3,2-b]pyridine
CID 58702800
butane;2-(6-ethoxy-2-ethyl-3-pyridinyl)-3,7-dimethyl-5H-pyrrolo[2,3-b]pyrazine
CID 143580290
2-(6-ethoxy-2-ethyl-3-pyridinyl)-3-ethyl-7-methyl-5-(2-nitrosoethyl)pyrrolo[2,3-b]pyrazine;propane
CID 143580271
(2S)-2-[3-(6-ethoxy-2-ethyl-3-pyridinyl)-2,5-dimethylpyrrolo[2,3-b]pyrazin-7-yl]propan-1-ol
CID 71157493
[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl] trifluoromethanesulfonate
CID 58702874
(Z,2R)-3-[5-(6-ethoxy-2-ethyl-3-pyridinyl)-3,6-dimethylpyrazin-2-yl]-2-ethylpent-3-en-1-ol
CID 71157785
3,5-difluoro-2-[6-methoxy-2-(methoxymethoxymethyl)-3-pyridinyl]pyridine
CID 129114740
ethane;2-(2-ethyl-6-propan-2-yl-3-pyridinyl)-3,6-dimethyl-5-(3-methylpentan-2-yl)pyridine;methanol
CID 143580453
3-ethoxy-5,6-dihydro-1,8-naphthyridino[4,3-b][1,8]naphthyridine
CID 12868816
2-ethoxy-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine
CID 157377001
5-(2,6-diethyl-3-pyridinyl)-3,6-dimethyl-1-propan-2-ylpyrrolo[3,2-b]pyridine
CID 58703043

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(6-ethoxy-2-ethyl-3-pyridinyl)-6-(fluoromethyl)-6-(methoxymethyl)-3,9-dimethyl-5,7-dihydrocyclohepta[b]pyridine?
The IUPAC name of (6S)-2-(6-ethoxy-2-ethyl-3-pyridinyl)-6-(fluoromethyl)-6-(methoxymethyl)-3,9-dimethyl-5,7-dihydrocyclohepta[b]pyridine (CID 143580491) is (6S)-2-(6-ethoxy-2-ethyl-3-pyridinyl)-6-(fluoromethyl)-6-(methoxymethyl)-3,9-dimethyl-5,7-dihydrocyclohepta[b]pyridine.
What is the SMILES notation for (6S)-2-(6-ethoxy-2-ethyl-3-pyridinyl)-6-(fluoromethyl)-6-(methoxymethyl)-3,9-dimethyl-5,7-dihydrocyclohepta[b]pyridine?
The canonical SMILES for (6S)-2-(6-ethoxy-2-ethyl-3-pyridinyl)-6-(fluoromethyl)-6-(methoxymethyl)-3,9-dimethyl-5,7-dihydrocyclohepta[b]pyridine is CCOc1ccc(-c2nc3c(cc2C)C[C@](CF)(COC)CC=C3C)c(CC)n1.
What is the InChIKey of (6S)-2-(6-ethoxy-2-ethyl-3-pyridinyl)-6-(fluoromethyl)-6-(methoxymethyl)-3,9-dimethyl-5,7-dihydrocyclohepta[b]pyridine?
The InChIKey is QSCLBLDQLMQQMY-XMMPIXPASA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-6-20-19(8-9-21(26-20)29-7-2)23-17(4)12-18-13-24(14-25,15-28-5)11-10-16(3)22(18)27-23/h8-10,12H,6-7,11,13-15H2,1-5H3/t24-/m1/s1.
What are the key properties of (6S)-2-(6-ethoxy-2-ethyl-3-pyridinyl)-6-(fluoromethyl)-6-(methoxymethyl)-3,9-dimethyl-5,7-dihydrocyclohepta[b]pyridine?
(6S)-2-(6-ethoxy-2-ethyl-3-pyridinyl)-6-(fluoromethyl)-6-(methoxymethyl)-3,9-dimethyl-5,7-dihydrocyclohepta[b]pyridine has a molecular weight of 398.52 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(6-ethoxy-2-ethyl-3-pyridinyl)-6-(fluoromethyl)-6-(methoxymethyl)-3,9-dimethyl-5,7-dihydrocyclohepta[b]pyridine is sourced from PubChem (CID 143580491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).