(7S)-2-chloro-7-ethyl-7-methylfuro[3,4-b]pyridin-5-one;(7R)-2-chloro-7-ethyl-7-methyl-5-methylidenefuro[3,4-b]pyridine;methane

C22H26Cl2N2O3 — CID 167641234

IUPAC(7S)-2-chloro-7-ethyl-7-methylfuro[3,4-b]pyridin-5-one;(7R)-2-chloro-7-ethyl-7-methyl-5-methylidenefuro[3,4-b]pyridine;methane
SMILESC.C=C1O[C@](C)(CC)c2nc(Cl)ccc21.CC[C@]1(C)OC(=O)c2ccc(Cl)nc21
InChIInChI=1S/C11H12ClNO.C10H10ClNO2.CH4/c1-4-11(3)10-8(7(2)14-11)5-6-9(12)13-10;1-3-10(2)8-6(9(13)14-10)4-5-7(11)12-8;/h5-6H,2,4H2,1,3H3;4-5H,3H2,1-2H3;1H4/t11-;10-;/m10./s1
InChIKeyPEOWCUASMBQCKO-RFUXGHJCSA-N
MW437.37 g/mol
LogP6.53
Rot. Bonds2

About (7S)-2-chloro-7-ethyl-7-methylfuro[3,4-b]pyridin-5-one;(7R)-2-chloro-7-ethyl-7-methyl-5-methylidenefuro[3,4-b]pyridine;methane

(7S)-2-chloro-7-ethyl-7-methylfuro[3,4-b]pyridin-5-one;(7R)-2-chloro-7-ethyl-7-methyl-5-methylidenefuro[3,4-b]pyridine;methane (PubChem CID 167641234) has the molecular formula C22H26Cl2N2O3 and a molecular weight of 437.37 g/mol. Its IUPAC name is (7S)-2-chloro-7-ethyl-7-methylfuro[3,4-b]pyridin-5-one;(7R)-2-chloro-7-ethyl-7-methyl-5-methylidenefuro[3,4-b]pyridine;methane.

Molecular Properties

Compound Name(7S)-2-chloro-7-ethyl-7-methylfuro[3,4-b]pyridin-5-one;(7R)-2-chloro-7-ethyl-7-methyl-5-methylidenefuro[3,4-b]pyridine;methane
PubChem CID167641234
Molecular FormulaC22H26Cl2N2O3
Molecular Weight437.37 g/mol
Exact Mass436.13
IUPAC Name(7S)-2-chloro-7-ethyl-7-methylfuro[3,4-b]pyridin-5-one;(7R)-2-chloro-7-ethyl-7-methyl-5-methylidenefuro[3,4-b]pyridine;methane
SMILESC.C=C1O[C@](C)(CC)c2nc(Cl)ccc21.CC[C@]1(C)OC(=O)c2ccc(Cl)nc21
InChIInChI=1S/C11H12ClNO.C10H10ClNO2.CH4/c1-4-11(3)10-8(7(2)14-11)5-6-9(12)13-10;1-3-10(2)8-6(9(13)14-10)4-5-7(11)12-8;/h5-6H,2,4H2,1,3H3;4-5H,3H2,1-2H3;1H4/t11-;10-;/m10./s1
InChIKeyPEOWCUASMBQCKO-RFUXGHJCSA-N
XLogP6.53
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7S)-2-chloro-7-ethyl-7-methylfuro[3,4-b]pyridin-5-one;(7R)-2-chloro-7-ethyl-7-methyl-5-methylidenefuro[3,4-b]pyridine;methane with MolForge

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Related Compounds

(7S)-7-ethyl-2,7-dimethylfuro[3,4-b]pyridin-5-one
CID 167261699
(7S)-2-deuterio-7-ethyl-7-methylfuro[3,4-b]pyridin-5-one
CID 165381210
4-ethyl-4-methyl-3-methylideneoxetan-2-one
CID 15082531
2-chloro-6-ethyl-8,8-dimethyl-7H-1,6-naphthyridin-5-one
CID 87516822
(3S)-3-ethyl-3,4,6-trimethyl-2-benzofuran-1-one
CID 92982290
6-chloro-3-ethyl-3-methyl-1,4-dihydropyrido[2,3-b]pyrazin-2-one
CID 115473937
2-chloro-8-ethyl-5,5,8-trimethyl-6H-1,6-naphthyridin-7-one
CID 130326984
7-chloro-3,3-dimethyl-1H-1,8-naphthyridine-2,4-dione
CID 21073909
7-iodo-1,1-dimethyl-3-methylidene-2-benzofuran
CID 155450496
(3E)-6-chloro-3-propylidene-1H-pyrrolo[2,3-b]pyridin-2-one
CID 167005988
5,11-dichloro-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one
CID 13144596
5-ethyl-5-methyl-4-methylidenedioxolan-3-one
CID 536762

Frequently Asked Questions

What is the IUPAC name of (7S)-2-chloro-7-ethyl-7-methylfuro[3,4-b]pyridin-5-one;(7R)-2-chloro-7-ethyl-7-methyl-5-methylidenefuro[3,4-b]pyridine;methane?
The IUPAC name of (7S)-2-chloro-7-ethyl-7-methylfuro[3,4-b]pyridin-5-one;(7R)-2-chloro-7-ethyl-7-methyl-5-methylidenefuro[3,4-b]pyridine;methane (CID 167641234) is (7S)-2-chloro-7-ethyl-7-methylfuro[3,4-b]pyridin-5-one;(7R)-2-chloro-7-ethyl-7-methyl-5-methylidenefuro[3,4-b]pyridine;methane.
What is the SMILES notation for (7S)-2-chloro-7-ethyl-7-methylfuro[3,4-b]pyridin-5-one;(7R)-2-chloro-7-ethyl-7-methyl-5-methylidenefuro[3,4-b]pyridine;methane?
The canonical SMILES for (7S)-2-chloro-7-ethyl-7-methylfuro[3,4-b]pyridin-5-one;(7R)-2-chloro-7-ethyl-7-methyl-5-methylidenefuro[3,4-b]pyridine;methane is C.C=C1O[C@](C)(CC)c2nc(Cl)ccc21.CC[C@]1(C)OC(=O)c2ccc(Cl)nc21.
What is the InChIKey of (7S)-2-chloro-7-ethyl-7-methylfuro[3,4-b]pyridin-5-one;(7R)-2-chloro-7-ethyl-7-methyl-5-methylidenefuro[3,4-b]pyridine;methane?
The InChIKey is PEOWCUASMBQCKO-RFUXGHJCSA-N. The full InChI is InChI=1S/C11H12ClNO.C10H10ClNO2.CH4/c1-4-11(3)10-8(7(2)14-11)5-6-9(12)13-10;1-3-10(2)8-6(9(13)14-10)4-5-7(11)12-8;/h5-6H,2,4H2,1,3H3;4-5H,3H2,1-2H3;1H4/t11-;10-;/m10./s1.
What are the key properties of (7S)-2-chloro-7-ethyl-7-methylfuro[3,4-b]pyridin-5-one;(7R)-2-chloro-7-ethyl-7-methyl-5-methylidenefuro[3,4-b]pyridine;methane?
(7S)-2-chloro-7-ethyl-7-methylfuro[3,4-b]pyridin-5-one;(7R)-2-chloro-7-ethyl-7-methyl-5-methylidenefuro[3,4-b]pyridine;methane has a molecular weight of 437.37 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-chloro-7-ethyl-7-methylfuro[3,4-b]pyridin-5-one;(7R)-2-chloro-7-ethyl-7-methyl-5-methylidenefuro[3,4-b]pyridine;methane is sourced from PubChem (CID 167641234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).