(5aR,9aR)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one

C21H24N4O2 — CID 88858916

IUPAC(5aR,9aR)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4c(C)noc4C)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C21H24N4O2/c1-11-16(12(2)27-24-11)17-13-8-9-15-20(3,4)19(26)14(22-6)10-21(15,5)18(13)23-25(17)7/h10,15H,8-9H2,1-5,7H3/t15-,21-/m0/s1
InChIKeyKDEQJCSLIYELOU-BTYIYWSLSA-N
MW364.45 g/mol
LogP3.92
Rot. Bonds1

About (5aR,9aR)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one

(5aR,9aR)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one (PubChem CID 88858916) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (5aR,9aR)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,9aR)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
PubChem CID88858916
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(5aR,9aR)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4c(C)noc4C)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C21H24N4O2/c1-11-16(12(2)27-24-11)17-13-8-9-15-20(3,4)19(26)14(22-6)10-21(15,5)18(13)23-25(17)7/h10,15H,8-9H2,1-5,7H3/t15-,21-/m0/s1
InChIKeyKDEQJCSLIYELOU-BTYIYWSLSA-N
XLogP3.92
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The IUPAC name of (5aR,9aR)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one (CID 88858916) is (5aR,9aR)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one.
What is the SMILES notation for (5aR,9aR)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The canonical SMILES for (5aR,9aR)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one is [C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4c(C)noc4C)c3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (5aR,9aR)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The InChIKey is KDEQJCSLIYELOU-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-11-16(12(2)27-24-11)17-13-8-9-15-20(3,4)19(26)14(22-6)10-21(15,5)18(13)23-25(17)7/h10,15H,8-9H2,1-5,7H3/t15-,21-/m0/s1.
What are the key properties of (5aR,9aR)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
(5aR,9aR)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one has a molecular weight of 364.45 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one is sourced from PubChem (CID 88858916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).