(5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one

C23H23N3O2 — CID 88858787

IUPAC(5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(C(C)=O)c(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C23H23N3O2/c1-14(27)26-19(15-9-7-6-8-10-15)16-11-12-18-22(2,3)21(28)17(24-5)13-23(18,4)20(16)25-26/h6-10,13,18H,11-12H2,1-4H3/t18-,23-/m0/s1
InChIKeySFLRWMUCVZDNEZ-MBSDFSHPSA-N
MW373.46 g/mol
LogP4.44
Rot. Bonds1

About (5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one

(5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one (PubChem CID 88858787) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is (5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
PubChem CID88858787
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name(5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(C(C)=O)c(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C23H23N3O2/c1-14(27)26-19(15-9-7-6-8-10-15)16-11-12-18-22(2,3)21(28)17(24-5)13-23(18,4)20(16)25-26/h6-10,13,18H,11-12H2,1-4H3/t18-,23-/m0/s1
InChIKeySFLRWMUCVZDNEZ-MBSDFSHPSA-N
XLogP4.44
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The IUPAC name of (5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one (CID 88858787) is (5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one.
What is the SMILES notation for (5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The canonical SMILES for (5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one is [C-]#[N+]C1=C[C@]2(C)c3nn(C(C)=O)c(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The InChIKey is SFLRWMUCVZDNEZ-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-14(27)26-19(15-9-7-6-8-10-15)16-11-12-18-22(2,3)21(28)17(24-5)13-23(18,4)20(16)25-26/h6-10,13,18H,11-12H2,1-4H3/t18-,23-/m0/s1.
What are the key properties of (5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
(5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one has a molecular weight of 373.46 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one is sourced from PubChem (CID 88858787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).