(4R)-4-(2-chlorophenyl)-4,7,7-trimethyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one

C23H27ClN2O — CID 157097364

IUPAC(4R)-4-(2-chlorophenyl)-4,7,7-trimethyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
SMILESCC(C)c1n[nH]c2c1[C@@](C)(c1ccccc1Cl)C1=C(C2)CC(C)(C)CC1=O
InChIInChI=1S/C23H27ClN2O/c1-13(2)21-20-17(25-26-21)10-14-11-22(3,4)12-18(27)19(14)23(20,5)15-8-6-7-9-16(15)24/h6-9,13H,10-12H2,1-5H3,(H,25,26)/t23-/m0/s1
InChIKeyAFJDNEKIMNGIBH-QHCPKHFHSA-N
MW382.94 g/mol
LogP5.73
Rot. Bonds2

About (4R)-4-(2-chlorophenyl)-4,7,7-trimethyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one

(4R)-4-(2-chlorophenyl)-4,7,7-trimethyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one (PubChem CID 157097364) has the molecular formula C23H27ClN2O and a molecular weight of 382.94 g/mol. Its IUPAC name is (4R)-4-(2-chlorophenyl)-4,7,7-trimethyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one.

Molecular Properties

Compound Name(4R)-4-(2-chlorophenyl)-4,7,7-trimethyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
PubChem CID157097364
Molecular FormulaC23H27ClN2O
Molecular Weight382.94 g/mol
Exact Mass382.18
IUPAC Name(4R)-4-(2-chlorophenyl)-4,7,7-trimethyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
SMILESCC(C)c1n[nH]c2c1[C@@](C)(c1ccccc1Cl)C1=C(C2)CC(C)(C)CC1=O
InChIInChI=1S/C23H27ClN2O/c1-13(2)21-20-17(25-26-21)10-14-11-22(3,4)12-18(27)19(14)23(20,5)15-8-6-7-9-16(15)24/h6-9,13H,10-12H2,1-5H3,(H,25,26)/t23-/m0/s1
InChIKeyAFJDNEKIMNGIBH-QHCPKHFHSA-N
XLogP5.73
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.94
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-chlorophenyl)-4,7,7-trimethyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The IUPAC name of (4R)-4-(2-chlorophenyl)-4,7,7-trimethyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one (CID 157097364) is (4R)-4-(2-chlorophenyl)-4,7,7-trimethyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one.
What is the SMILES notation for (4R)-4-(2-chlorophenyl)-4,7,7-trimethyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The canonical SMILES for (4R)-4-(2-chlorophenyl)-4,7,7-trimethyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one is CC(C)c1n[nH]c2c1[C@@](C)(c1ccccc1Cl)C1=C(C2)CC(C)(C)CC1=O.
What is the InChIKey of (4R)-4-(2-chlorophenyl)-4,7,7-trimethyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The InChIKey is AFJDNEKIMNGIBH-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27ClN2O/c1-13(2)21-20-17(25-26-21)10-14-11-22(3,4)12-18(27)19(14)23(20,5)15-8-6-7-9-16(15)24/h6-9,13H,10-12H2,1-5H3,(H,25,26)/t23-/m0/s1.
What are the key properties of (4R)-4-(2-chlorophenyl)-4,7,7-trimethyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
(4R)-4-(2-chlorophenyl)-4,7,7-trimethyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one has a molecular weight of 382.94 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-chlorophenyl)-4,7,7-trimethyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one is sourced from PubChem (CID 157097364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).