(12R)-13-acetyl-5-propan-2-yl-1,13-diazatricyclo[10.3.1.02,7]hexadeca-2(7),3,5-triene-8,16-dione

C19H24N2O3 — CID 788139

IUPAC(12R)-13-acetyl-5-propan-2-yl-1,13-diazatricyclo[10.3.1.02,7]hexadeca-2(7),3,5-triene-8,16-dione
SMILESCC(=O)N1CCN2C(=O)[C@H]1CCCC(=O)c1cc(C(C)C)ccc12
InChIInChI=1S/C19H24N2O3/c1-12(2)14-7-8-16-15(11-14)18(23)6-4-5-17-19(24)21(16)10-9-20(17)13(3)22/h7-8,11-12,17H,4-6,9-10H2,1-3H3/t17-/m1/s1
InChIKeyPKDZTOKRURWZRV-QGZVFWFLSA-N
MW328.41 g/mol
LogP2.74
Rot. Bonds1

About (12R)-13-acetyl-5-propan-2-yl-1,13-diazatricyclo[10.3.1.02,7]hexadeca-2(7),3,5-triene-8,16-dione

(12R)-13-acetyl-5-propan-2-yl-1,13-diazatricyclo[10.3.1.02,7]hexadeca-2(7),3,5-triene-8,16-dione (PubChem CID 788139) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is (12R)-13-acetyl-5-propan-2-yl-1,13-diazatricyclo[10.3.1.02,7]hexadeca-2(7),3,5-triene-8,16-dione.

Molecular Properties

Compound Name(12R)-13-acetyl-5-propan-2-yl-1,13-diazatricyclo[10.3.1.02,7]hexadeca-2(7),3,5-triene-8,16-dione
PubChem CID788139
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name(12R)-13-acetyl-5-propan-2-yl-1,13-diazatricyclo[10.3.1.02,7]hexadeca-2(7),3,5-triene-8,16-dione
SMILESCC(=O)N1CCN2C(=O)[C@H]1CCCC(=O)c1cc(C(C)C)ccc12
InChIInChI=1S/C19H24N2O3/c1-12(2)14-7-8-16-15(11-14)18(23)6-4-5-17-19(24)21(16)10-9-20(17)13(3)22/h7-8,11-12,17H,4-6,9-10H2,1-3H3/t17-/m1/s1
InChIKeyPKDZTOKRURWZRV-QGZVFWFLSA-N
XLogP2.74
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (12R)-13-acetyl-5-propan-2-yl-1,13-diazatricyclo[10.3.1.02,7]hexadeca-2(7),3,5-triene-8,16-dione?
The IUPAC name of (12R)-13-acetyl-5-propan-2-yl-1,13-diazatricyclo[10.3.1.02,7]hexadeca-2(7),3,5-triene-8,16-dione (CID 788139) is (12R)-13-acetyl-5-propan-2-yl-1,13-diazatricyclo[10.3.1.02,7]hexadeca-2(7),3,5-triene-8,16-dione.
What is the SMILES notation for (12R)-13-acetyl-5-propan-2-yl-1,13-diazatricyclo[10.3.1.02,7]hexadeca-2(7),3,5-triene-8,16-dione?
The canonical SMILES for (12R)-13-acetyl-5-propan-2-yl-1,13-diazatricyclo[10.3.1.02,7]hexadeca-2(7),3,5-triene-8,16-dione is CC(=O)N1CCN2C(=O)[C@H]1CCCC(=O)c1cc(C(C)C)ccc12.
What is the InChIKey of (12R)-13-acetyl-5-propan-2-yl-1,13-diazatricyclo[10.3.1.02,7]hexadeca-2(7),3,5-triene-8,16-dione?
The InChIKey is PKDZTOKRURWZRV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-12(2)14-7-8-16-15(11-14)18(23)6-4-5-17-19(24)21(16)10-9-20(17)13(3)22/h7-8,11-12,17H,4-6,9-10H2,1-3H3/t17-/m1/s1.
What are the key properties of (12R)-13-acetyl-5-propan-2-yl-1,13-diazatricyclo[10.3.1.02,7]hexadeca-2(7),3,5-triene-8,16-dione?
(12R)-13-acetyl-5-propan-2-yl-1,13-diazatricyclo[10.3.1.02,7]hexadeca-2(7),3,5-triene-8,16-dione has a molecular weight of 328.41 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-13-acetyl-5-propan-2-yl-1,13-diazatricyclo[10.3.1.02,7]hexadeca-2(7),3,5-triene-8,16-dione is sourced from PubChem (CID 788139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).