(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-10a-phenyl-3,5,6,6a,7,10-hexahydrobenzo[h]quinazoline-4,8-dione

C21H22N2O3 — CID 137010131

IUPAC(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-10a-phenyl-3,5,6,6a,7,10-hexahydrobenzo[h]quinazoline-4,8-dione
SMILESCc1nc2c(c(=O)[nH]1)CC[C@H]1[C@H](C)C(=O)/C(=C\O)C[C@]21c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-12-17-9-8-16-19(22-13(2)23-20(16)26)21(17,10-14(11-24)18(12)25)15-6-4-3-5-7-15/h3-7,11-12,17,24H,8-10H2,1-2H3,(H,22,23,26)/b14-11-/t12-,17-,21+/m0/s1
InChIKeyMAKFDFDDOPZMMU-XGWNDDBFSA-N
MW350.42 g/mol
LogP2.98
Rot. Bonds1

About (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-10a-phenyl-3,5,6,6a,7,10-hexahydrobenzo[h]quinazoline-4,8-dione

(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-10a-phenyl-3,5,6,6a,7,10-hexahydrobenzo[h]quinazoline-4,8-dione (PubChem CID 137010131) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-10a-phenyl-3,5,6,6a,7,10-hexahydrobenzo[h]quinazoline-4,8-dione.

Molecular Properties

Compound Name(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-10a-phenyl-3,5,6,6a,7,10-hexahydrobenzo[h]quinazoline-4,8-dione
PubChem CID137010131
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-10a-phenyl-3,5,6,6a,7,10-hexahydrobenzo[h]quinazoline-4,8-dione
SMILESCc1nc2c(c(=O)[nH]1)CC[C@H]1[C@H](C)C(=O)/C(=C\O)C[C@]21c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-12-17-9-8-16-19(22-13(2)23-20(16)26)21(17,10-14(11-24)18(12)25)15-6-4-3-5-7-15/h3-7,11-12,17,24H,8-10H2,1-2H3,(H,22,23,26)/b14-11-/t12-,17-,21+/m0/s1
InChIKeyMAKFDFDDOPZMMU-XGWNDDBFSA-N
XLogP2.98
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-10a-phenyl-3,5,6,6a,7,10-hexahydrobenzo[h]quinazoline-4,8-dione?
The IUPAC name of (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-10a-phenyl-3,5,6,6a,7,10-hexahydrobenzo[h]quinazoline-4,8-dione (CID 137010131) is (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-10a-phenyl-3,5,6,6a,7,10-hexahydrobenzo[h]quinazoline-4,8-dione.
What is the SMILES notation for (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-10a-phenyl-3,5,6,6a,7,10-hexahydrobenzo[h]quinazoline-4,8-dione?
The canonical SMILES for (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-10a-phenyl-3,5,6,6a,7,10-hexahydrobenzo[h]quinazoline-4,8-dione is Cc1nc2c(c(=O)[nH]1)CC[C@H]1[C@H](C)C(=O)/C(=C\O)C[C@]21c1ccccc1.
What is the InChIKey of (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-10a-phenyl-3,5,6,6a,7,10-hexahydrobenzo[h]quinazoline-4,8-dione?
The InChIKey is MAKFDFDDOPZMMU-XGWNDDBFSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-12-17-9-8-16-19(22-13(2)23-20(16)26)21(17,10-14(11-24)18(12)25)15-6-4-3-5-7-15/h3-7,11-12,17,24H,8-10H2,1-2H3,(H,22,23,26)/b14-11-/t12-,17-,21+/m0/s1.
What are the key properties of (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-10a-phenyl-3,5,6,6a,7,10-hexahydrobenzo[h]quinazoline-4,8-dione?
(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-10a-phenyl-3,5,6,6a,7,10-hexahydrobenzo[h]quinazoline-4,8-dione has a molecular weight of 350.42 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-10a-phenyl-3,5,6,6a,7,10-hexahydrobenzo[h]quinazoline-4,8-dione is sourced from PubChem (CID 137010131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).