(6aR,10aR)-9-isocyano-2,3,7,7,10a-pentamethyl-4-methylidene-6,6a-dihydro-5H-benzo[h]quinazolin-8-one

C19H23N3O — CID 88858870

IUPAC(6aR,10aR)-9-isocyano-2,3,7,7,10a-pentamethyl-4-methylidene-6,6a-dihydro-5H-benzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@]2(C)C3=C(CC[C@H]2C(C)(C)C1=O)C(=C)N(C)C(C)=N3
InChIInChI=1S/C19H23N3O/c1-11-13-8-9-15-18(3,4)17(23)14(20-6)10-19(15,5)16(13)21-12(2)22(11)7/h10,15H,1,8-9H2,2-5,7H3/t15-,19-/m0/s1
InChIKeyMOFXQNAMTJOWFM-KXBFYZLASA-N
MW309.41 g/mol
LogP3.95
Rot. Bonds

About (6aR,10aR)-9-isocyano-2,3,7,7,10a-pentamethyl-4-methylidene-6,6a-dihydro-5H-benzo[h]quinazolin-8-one

(6aR,10aR)-9-isocyano-2,3,7,7,10a-pentamethyl-4-methylidene-6,6a-dihydro-5H-benzo[h]quinazolin-8-one (PubChem CID 88858870) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is (6aR,10aR)-9-isocyano-2,3,7,7,10a-pentamethyl-4-methylidene-6,6a-dihydro-5H-benzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aR,10aR)-9-isocyano-2,3,7,7,10a-pentamethyl-4-methylidene-6,6a-dihydro-5H-benzo[h]quinazolin-8-one
PubChem CID88858870
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name(6aR,10aR)-9-isocyano-2,3,7,7,10a-pentamethyl-4-methylidene-6,6a-dihydro-5H-benzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@]2(C)C3=C(CC[C@H]2C(C)(C)C1=O)C(=C)N(C)C(C)=N3
InChIInChI=1S/C19H23N3O/c1-11-13-8-9-15-18(3,4)17(23)14(20-6)10-19(15,5)16(13)21-12(2)22(11)7/h10,15H,1,8-9H2,2-5,7H3/t15-,19-/m0/s1
InChIKeyMOFXQNAMTJOWFM-KXBFYZLASA-N
XLogP3.95
TPSA37.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (6aR,10aR)-9-isocyano-2,3,7,7,10a-pentamethyl-4-methylidene-6,6a-dihydro-5H-benzo[h]quinazolin-8-one?
The IUPAC name of (6aR,10aR)-9-isocyano-2,3,7,7,10a-pentamethyl-4-methylidene-6,6a-dihydro-5H-benzo[h]quinazolin-8-one (CID 88858870) is (6aR,10aR)-9-isocyano-2,3,7,7,10a-pentamethyl-4-methylidene-6,6a-dihydro-5H-benzo[h]quinazolin-8-one.
What is the SMILES notation for (6aR,10aR)-9-isocyano-2,3,7,7,10a-pentamethyl-4-methylidene-6,6a-dihydro-5H-benzo[h]quinazolin-8-one?
The canonical SMILES for (6aR,10aR)-9-isocyano-2,3,7,7,10a-pentamethyl-4-methylidene-6,6a-dihydro-5H-benzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@]2(C)C3=C(CC[C@H]2C(C)(C)C1=O)C(=C)N(C)C(C)=N3.
What is the InChIKey of (6aR,10aR)-9-isocyano-2,3,7,7,10a-pentamethyl-4-methylidene-6,6a-dihydro-5H-benzo[h]quinazolin-8-one?
The InChIKey is MOFXQNAMTJOWFM-KXBFYZLASA-N. The full InChI is InChI=1S/C19H23N3O/c1-11-13-8-9-15-18(3,4)17(23)14(20-6)10-19(15,5)16(13)21-12(2)22(11)7/h10,15H,1,8-9H2,2-5,7H3/t15-,19-/m0/s1.
What are the key properties of (6aR,10aR)-9-isocyano-2,3,7,7,10a-pentamethyl-4-methylidene-6,6a-dihydro-5H-benzo[h]quinazolin-8-one?
(6aR,10aR)-9-isocyano-2,3,7,7,10a-pentamethyl-4-methylidene-6,6a-dihydro-5H-benzo[h]quinazolin-8-one has a molecular weight of 309.41 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-9-isocyano-2,3,7,7,10a-pentamethyl-4-methylidene-6,6a-dihydro-5H-benzo[h]quinazolin-8-one is sourced from PubChem (CID 88858870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).