7-[14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one

C30H36F2N2O4 — CID 123442615

IUPAC7-[14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one
SMILESCN(C)C1CC23CCC4(O2)C2CC=C(c5ccc6cc(=O)[nH]cc6c5)C2(C)CCC4(F)CC3(F)C(O)C1O
InChIInChI=1S/C30H36F2N2O4/c1-26-8-9-27(31)16-29(32)25(37)24(36)21(34(2)3)14-28(29)10-11-30(27,38-28)22(26)7-6-20(26)18-5-4-17-13-23(35)33-15-19(17)12-18/h4-6,12-13,15,21-22,24-25,36-37H,7-11,14,16H2,1-3H3,(H,33,35)
InChIKeyPJRZZIBUPWIEBC-UHFFFAOYSA-N
MW526.62 g/mol
LogP3.90
Rot. Bonds2

About 7-[14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one

7-[14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one (PubChem CID 123442615) has the molecular formula C30H36F2N2O4 and a molecular weight of 526.62 g/mol. Its IUPAC name is 7-[14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one.

Molecular Properties

Compound Name7-[14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one
PubChem CID123442615
Molecular FormulaC30H36F2N2O4
Molecular Weight526.62 g/mol
Exact Mass526.26
IUPAC Name7-[14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one
SMILESCN(C)C1CC23CCC4(O2)C2CC=C(c5ccc6cc(=O)[nH]cc6c5)C2(C)CCC4(F)CC3(F)C(O)C1O
InChIInChI=1S/C30H36F2N2O4/c1-26-8-9-27(31)16-29(32)25(37)24(36)21(34(2)3)14-28(29)10-11-30(27,38-28)22(26)7-6-20(26)18-5-4-17-13-23(35)33-15-19(17)12-18/h4-6,12-13,15,21-22,24-25,36-37H,7-11,14,16H2,1-3H3,(H,33,35)
InChIKeyPJRZZIBUPWIEBC-UHFFFAOYSA-N
XLogP3.90
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 7-[14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one?
The IUPAC name of 7-[14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one (CID 123442615) is 7-[14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one.
What is the SMILES notation for 7-[14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one?
The canonical SMILES for 7-[14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one is CN(C)C1CC23CCC4(O2)C2CC=C(c5ccc6cc(=O)[nH]cc6c5)C2(C)CCC4(F)CC3(F)C(O)C1O.
What is the InChIKey of 7-[14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one?
The InChIKey is PJRZZIBUPWIEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N2O4/c1-26-8-9-27(31)16-29(32)25(37)24(36)21(34(2)3)14-28(29)10-11-30(27,38-28)22(26)7-6-20(26)18-5-4-17-13-23(35)33-15-19(17)12-18/h4-6,12-13,15,21-22,24-25,36-37H,7-11,14,16H2,1-3H3,(H,33,35).
What are the key properties of 7-[14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one?
7-[14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one has a molecular weight of 526.62 g/mol, XLogP of 3.90, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one is sourced from PubChem (CID 123442615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).