(4R)-4-(3,5-dichlorophenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one

C21H22Cl2N2O — CID 158150911

IUPAC(4R)-4-(3,5-dichlorophenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
SMILESCC[C@]1(c2cc(Cl)cc(Cl)c2)C2=C(Cc3[nH]ncc31)CC(C)(C)CC2=O
InChIInChI=1S/C21H22Cl2N2O/c1-4-21(13-6-14(22)8-15(23)7-13)16-11-24-25-17(16)5-12-9-20(2,3)10-18(26)19(12)21/h6-8,11H,4-5,9-10H2,1-3H3,(H,24,25)/t21-/m1/s1
InChIKeyFVCDQHYKPGDKGL-OAQYLSRUSA-N
MW389.33 g/mol
LogP5.65
Rot. Bonds2

About (4R)-4-(3,5-dichlorophenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one

(4R)-4-(3,5-dichlorophenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one (PubChem CID 158150911) has the molecular formula C21H22Cl2N2O and a molecular weight of 389.33 g/mol. Its IUPAC name is (4R)-4-(3,5-dichlorophenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one.

Molecular Properties

Compound Name(4R)-4-(3,5-dichlorophenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
PubChem CID158150911
Molecular FormulaC21H22Cl2N2O
Molecular Weight389.33 g/mol
Exact Mass388.11
IUPAC Name(4R)-4-(3,5-dichlorophenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
SMILESCC[C@]1(c2cc(Cl)cc(Cl)c2)C2=C(Cc3[nH]ncc31)CC(C)(C)CC2=O
InChIInChI=1S/C21H22Cl2N2O/c1-4-21(13-6-14(22)8-15(23)7-13)16-11-24-25-17(16)5-12-9-20(2,3)10-18(26)19(12)21/h6-8,11H,4-5,9-10H2,1-3H3,(H,24,25)/t21-/m1/s1
InChIKeyFVCDQHYKPGDKGL-OAQYLSRUSA-N
XLogP5.65
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.33
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,5-dichlorophenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The IUPAC name of (4R)-4-(3,5-dichlorophenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one (CID 158150911) is (4R)-4-(3,5-dichlorophenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one.
What is the SMILES notation for (4R)-4-(3,5-dichlorophenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The canonical SMILES for (4R)-4-(3,5-dichlorophenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one is CC[C@]1(c2cc(Cl)cc(Cl)c2)C2=C(Cc3[nH]ncc31)CC(C)(C)CC2=O.
What is the InChIKey of (4R)-4-(3,5-dichlorophenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The InChIKey is FVCDQHYKPGDKGL-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22Cl2N2O/c1-4-21(13-6-14(22)8-15(23)7-13)16-11-24-25-17(16)5-12-9-20(2,3)10-18(26)19(12)21/h6-8,11H,4-5,9-10H2,1-3H3,(H,24,25)/t21-/m1/s1.
What are the key properties of (4R)-4-(3,5-dichlorophenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
(4R)-4-(3,5-dichlorophenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one has a molecular weight of 389.33 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,5-dichlorophenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one is sourced from PubChem (CID 158150911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).