(6aR,10aS)-9-isocyano-2,3,7,7,10a-pentamethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline-4,8-dione

C18H23N3O2 — CID 88859024

IUPAC(6aR,10aS)-9-isocyano-2,3,7,7,10a-pentamethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline-4,8-dione
SMILES[C-]#[N+]C1C[C@]2(C)c3nc(C)n(C)c(=O)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C18H23N3O2/c1-10-20-14-11(16(23)21(10)6)7-8-13-17(2,3)15(22)12(19-5)9-18(13,14)4/h12-13H,7-9H2,1-4,6H3/t12?,13-,18-/m0/s1
InChIKeyMHSDEFMSXHJNQM-UAGUUWOPSA-N
MW313.40 g/mol
LogP2.20
Rot. Bonds

About (6aR,10aS)-9-isocyano-2,3,7,7,10a-pentamethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline-4,8-dione

(6aR,10aS)-9-isocyano-2,3,7,7,10a-pentamethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline-4,8-dione (PubChem CID 88859024) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (6aR,10aS)-9-isocyano-2,3,7,7,10a-pentamethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline-4,8-dione.

Molecular Properties

Compound Name(6aR,10aS)-9-isocyano-2,3,7,7,10a-pentamethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline-4,8-dione
PubChem CID88859024
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(6aR,10aS)-9-isocyano-2,3,7,7,10a-pentamethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline-4,8-dione
SMILES[C-]#[N+]C1C[C@]2(C)c3nc(C)n(C)c(=O)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C18H23N3O2/c1-10-20-14-11(16(23)21(10)6)7-8-13-17(2,3)15(22)12(19-5)9-18(13,14)4/h12-13H,7-9H2,1-4,6H3/t12?,13-,18-/m0/s1
InChIKeyMHSDEFMSXHJNQM-UAGUUWOPSA-N
XLogP2.20
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.20
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 (6aR,10aS)-9-isocyano-2,3,7,7,10a-pentamethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline-4,8-dione?
The IUPAC name of (6aR,10aS)-9-isocyano-2,3,7,7,10a-pentamethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline-4,8-dione (CID 88859024) is (6aR,10aS)-9-isocyano-2,3,7,7,10a-pentamethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline-4,8-dione.
What is the SMILES notation for (6aR,10aS)-9-isocyano-2,3,7,7,10a-pentamethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline-4,8-dione?
The canonical SMILES for (6aR,10aS)-9-isocyano-2,3,7,7,10a-pentamethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline-4,8-dione is [C-]#[N+]C1C[C@]2(C)c3nc(C)n(C)c(=O)c3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (6aR,10aS)-9-isocyano-2,3,7,7,10a-pentamethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline-4,8-dione?
The InChIKey is MHSDEFMSXHJNQM-UAGUUWOPSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-10-20-14-11(16(23)21(10)6)7-8-13-17(2,3)15(22)12(19-5)9-18(13,14)4/h12-13H,7-9H2,1-4,6H3/t12?,13-,18-/m0/s1.
What are the key properties of (6aR,10aS)-9-isocyano-2,3,7,7,10a-pentamethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline-4,8-dione?
(6aR,10aS)-9-isocyano-2,3,7,7,10a-pentamethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline-4,8-dione has a molecular weight of 313.40 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aS)-9-isocyano-2,3,7,7,10a-pentamethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline-4,8-dione is sourced from PubChem (CID 88859024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).