(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride

C20H20Cl2FN3O — CID 142592340

IUPAC(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride
SMILESCc1ccc(-c2nn(-c3ccc(F)c(Cl)c3)c3c2CCO[C@H](C)C3)cn1.Cl
InChIInChI=1S/C20H19ClFN3O.ClH/c1-12-3-4-14(11-23-12)20-16-7-8-26-13(2)9-19(16)25(24-20)15-5-6-18(22)17(21)10-15;/h3-6,10-11,13H,7-9H2,1-2H3;1H/t13-;/m1./s1
InChIKeyRWOPYMVAOGIWCO-BTQNPOSSSA-N
MW408.30 g/mol
LogP4.96
Rot. Bonds2

About (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride

(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride (PubChem CID 142592340) has the molecular formula C20H20Cl2FN3O and a molecular weight of 408.30 g/mol. Its IUPAC name is (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride.

Molecular Properties

Compound Name(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride
PubChem CID142592340
Molecular FormulaC20H20Cl2FN3O
Molecular Weight408.30 g/mol
Exact Mass407.10
IUPAC Name(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride
SMILESCc1ccc(-c2nn(-c3ccc(F)c(Cl)c3)c3c2CCO[C@H](C)C3)cn1.Cl
InChIInChI=1S/C20H19ClFN3O.ClH/c1-12-3-4-14(11-23-12)20-16-7-8-26-13(2)9-19(16)25(24-20)15-5-6-18(22)17(21)10-15;/h3-6,10-11,13H,7-9H2,1-2H3;1H/t13-;/m1./s1
InChIKeyRWOPYMVAOGIWCO-BTQNPOSSSA-N
XLogP4.96
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride with MolForge

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Related Compounds

(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(4-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592536
5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine
CID 156689097
(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(3-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592604
(7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592496
(7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methoxyphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592596
methyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate
CID 142592405
(6R)-1-(4-chloro-3-fluorophenyl)-3-(2,6-dimethyl-4-pyridinyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
CID 142592578
(6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
CID 142592470
5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine
CID 142592338
(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592495
4-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]benzenesulfonamide
CID 142592346
3-(4-chloro-3-fluorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 122580906

Frequently Asked Questions

What is the IUPAC name of (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride?
The IUPAC name of (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride (CID 142592340) is (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride.
What is the SMILES notation for (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride?
The canonical SMILES for (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride is Cc1ccc(-c2nn(-c3ccc(F)c(Cl)c3)c3c2CCO[C@H](C)C3)cn1.Cl.
What is the InChIKey of (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride?
The InChIKey is RWOPYMVAOGIWCO-BTQNPOSSSA-N. The full InChI is InChI=1S/C20H19ClFN3O.ClH/c1-12-3-4-14(11-23-12)20-16-7-8-26-13(2)9-19(16)25(24-20)15-5-6-18(22)17(21)10-15;/h3-6,10-11,13H,7-9H2,1-2H3;1H/t13-;/m1./s1.
What are the key properties of (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride?
(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride has a molecular weight of 408.30 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride is sourced from PubChem (CID 142592340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).