(5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one

C18H19BrN2O — CID 118291116

IUPAC(5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one
SMILESC[C@@H]1C(=O)CC[C@]2(c3ccccc3)c3[nH]nc(Br)c3CC[C@@H]12
InChIInChI=1S/C18H19BrN2O/c1-11-14-8-7-13-16(20-21-17(13)19)18(14,10-9-15(11)22)12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3,(H,20,21)/t11-,14-,18+/m0/s1
InChIKeyKRAZUAWGRCYDEI-KQYVJACZSA-N
MW359.27 g/mol
LogP4.02
Rot. Bonds1

About (5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one

(5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one (PubChem CID 118291116) has the molecular formula C18H19BrN2O and a molecular weight of 359.27 g/mol. Its IUPAC name is (5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one
PubChem CID118291116
Molecular FormulaC18H19BrN2O
Molecular Weight359.27 g/mol
Exact Mass358.07
IUPAC Name(5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one
SMILESC[C@@H]1C(=O)CC[C@]2(c3ccccc3)c3[nH]nc(Br)c3CC[C@@H]12
InChIInChI=1S/C18H19BrN2O/c1-11-14-8-7-13-16(20-21-17(13)19)18(14,10-9-15(11)22)12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3,(H,20,21)/t11-,14-,18+/m0/s1
InChIKeyKRAZUAWGRCYDEI-KQYVJACZSA-N
XLogP4.02
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one?
The IUPAC name of (5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one (CID 118291116) is (5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one.
What is the SMILES notation for (5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one?
The canonical SMILES for (5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one is C[C@@H]1C(=O)CC[C@]2(c3ccccc3)c3[nH]nc(Br)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one?
The InChIKey is KRAZUAWGRCYDEI-KQYVJACZSA-N. The full InChI is InChI=1S/C18H19BrN2O/c1-11-14-8-7-13-16(20-21-17(13)19)18(14,10-9-15(11)22)12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3,(H,20,21)/t11-,14-,18+/m0/s1.
What are the key properties of (5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one?
(5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one has a molecular weight of 359.27 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one is sourced from PubChem (CID 118291116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).