6-[14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]-2H-isoquinolin-3-one

About 6-[14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]-2H-isoquinolin-3-one

6-[14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]-2H-isoquinolin-3-one (PubChem CID 123275481) has the molecular formula C30H35FN2O4 and a molecular weight of 506.62 g/mol. Its IUPAC name is 6-[14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]-2H-isoquinolin-3-one.

Molecular Properties

Compound Name	6-[14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]-2H-isoquinolin-3-one
PubChem CID	123275481
Molecular Formula	C30H35FN2O4
Molecular Weight	506.62 g/mol
Exact Mass	506.26
IUPAC Name	6-[14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]-2H-isoquinolin-3-one
SMILES	CN(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5ccc6c[nH]c(=O)cc6c5)=CCC24)CC3(F)C(O)C1O
InChI	InChI=1S/C30H35FN2O4/c1-27-9-8-20-14-30(31)26(36)25(35)22(33(2)3)15-28(30)10-11-29(20,37-28)23(27)7-6-21(27)17-4-5-18-16-32-24(34)13-19(18)12-17/h4-6,8,12-13,16,22-23,25-26,35-36H,7,9-11,14-15H2,1-3H3,(H,32,34)
InChIKey	UIVZXBQXXZDOEI-UHFFFAOYSA-N
XLogP	3.72
TPSA	85.79 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]-2H-isoquinolin-3-one?

The IUPAC name of 6-[14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]-2H-isoquinolin-3-one (CID 123275481) is 6-[14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]-2H-isoquinolin-3-one.

What is the SMILES notation for 6-[14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]-2H-isoquinolin-3-one?

The canonical SMILES for 6-[14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]-2H-isoquinolin-3-one is CN(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5ccc6c[nH]c(=O)cc6c5)=CCC24)CC3(F)C(O)C1O.

What is the InChIKey of 6-[14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]-2H-isoquinolin-3-one?

The InChIKey is UIVZXBQXXZDOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O4/c1-27-9-8-20-14-30(31)26(36)25(35)22(33(2)3)15-28(30)10-11-29(20,37-28)23(27)7-6-21(27)17-4-5-18-16-32-24(34)13-19(18)12-17/h4-6,8,12-13,16,22-23,25-26,35-36H,7,9-11,14-15H2,1-3H3,(H,32,34).

What are the key properties of 6-[14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]-2H-isoquinolin-3-one?

6-[14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]-2H-isoquinolin-3-one has a molecular weight of 506.62 g/mol, XLogP of 3.72, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]-2H-isoquinolin-3-one is sourced from PubChem (CID 123275481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).