14-(dimethylamino)-11-fluoro-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol

C30H35FN2O3 — CID 123505580

IUPAC14-(dimethylamino)-11-fluoro-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol
SMILESCN(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5cccc6ccncc56)=CCC24)CC3(F)C(O)C1O
InChIInChI=1S/C30H35FN2O3/c1-27-11-9-19-15-30(31)26(35)25(34)23(33(2)3)16-28(30)12-13-29(19,36-28)24(27)8-7-22(27)20-6-4-5-18-10-14-32-17-21(18)20/h4-7,9-10,14,17,23-26,34-35H,8,11-13,15-16H2,1-3H3
InChIKeyMLHMOLXAHWVQMO-UHFFFAOYSA-N
MW490.62 g/mol
LogP4.43
Rot. Bonds2

About 14-(dimethylamino)-11-fluoro-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol

14-(dimethylamino)-11-fluoro-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol (PubChem CID 123505580) has the molecular formula C30H35FN2O3 and a molecular weight of 490.62 g/mol. Its IUPAC name is 14-(dimethylamino)-11-fluoro-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol.

Molecular Properties

Compound Name14-(dimethylamino)-11-fluoro-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol
PubChem CID123505580
Molecular FormulaC30H35FN2O3
Molecular Weight490.62 g/mol
Exact Mass490.26
IUPAC Name14-(dimethylamino)-11-fluoro-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol
SMILESCN(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5cccc6ccncc56)=CCC24)CC3(F)C(O)C1O
InChIInChI=1S/C30H35FN2O3/c1-27-11-9-19-15-30(31)26(35)25(34)23(33(2)3)16-28(30)12-13-29(19,36-28)24(27)8-7-22(27)20-6-4-5-18-10-14-32-17-21(18)20/h4-7,9-10,14,17,23-26,34-35H,8,11-13,15-16H2,1-3H3
InChIKeyMLHMOLXAHWVQMO-UHFFFAOYSA-N
XLogP4.43
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 14-(dimethylamino)-11-fluoro-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol with MolForge

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Related Compounds

(1S,6S,12S,13R,16R)-14-(dimethylamino)-11-fluoro-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol
CID 163628384
14-(dimethylamino)-11-fluoro-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
CID 123635725
(1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol
CID 90340422
4-[(1S,6S,12S,13R,14S,16R)-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]benzonitrile
CID 90340844
5-(3-aminoisoquinolin-6-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol
CID 123176773
(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol
CID 90340695
14-(dimethylamino)-11-fluoro-6-methyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol
CID 123728559
14-(dimethylamino)-11-fluoro-6-methyl-5-(3-methyl-2H-indazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol
CID 123269941
(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
CID 90340399
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
(1S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-13-ol
CID 144682691
(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-9,12,13-triol
CID 90340903

Frequently Asked Questions

What is the IUPAC name of 14-(dimethylamino)-11-fluoro-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol?
The IUPAC name of 14-(dimethylamino)-11-fluoro-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol (CID 123505580) is 14-(dimethylamino)-11-fluoro-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol.
What is the SMILES notation for 14-(dimethylamino)-11-fluoro-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol?
The canonical SMILES for 14-(dimethylamino)-11-fluoro-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol is CN(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5cccc6ccncc56)=CCC24)CC3(F)C(O)C1O.
What is the InChIKey of 14-(dimethylamino)-11-fluoro-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol?
The InChIKey is MLHMOLXAHWVQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O3/c1-27-11-9-19-15-30(31)26(35)25(34)23(33(2)3)16-28(30)12-13-29(19,36-28)24(27)8-7-22(27)20-6-4-5-18-10-14-32-17-21(18)20/h4-7,9-10,14,17,23-26,34-35H,8,11-13,15-16H2,1-3H3.
What are the key properties of 14-(dimethylamino)-11-fluoro-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol?
14-(dimethylamino)-11-fluoro-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol has a molecular weight of 490.62 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(dimethylamino)-11-fluoro-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol is sourced from PubChem (CID 123505580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).