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

C29H36FN3O3 — CID 123728559

IUPAC14-(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
SMILESCc1[nH]nc2ccc(C3=CCC4C3(C)CC=C3CC5(F)C(O)C(O)C(N(C)C)CC56CCC34O6)cc12
InChIInChI=1S/C29H36FN3O3/c1-16-19-13-17(5-7-21(19)32-31-16)20-6-8-23-26(20,2)10-9-18-14-29(30)25(35)24(34)22(33(3)4)15-27(29)11-12-28(18,23)36-27/h5-7,9,13,22-25,34-35H,8,10-12,14-15H2,1-4H3,(H,31,32)
InChIKeyWKGTXXTYIDQSSA-UHFFFAOYSA-N
MW493.62 g/mol
LogP4.07
Rot. Bonds2

About 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

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 (PubChem CID 123728559) has the molecular formula C29H36FN3O3 and a molecular weight of 493.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-(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
PubChem CID123728559
Molecular FormulaC29H36FN3O3
Molecular Weight493.62 g/mol
Exact Mass493.27
IUPAC Name14-(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
SMILESCc1[nH]nc2ccc(C3=CCC4C3(C)CC=C3CC5(F)C(O)C(O)C(N(C)C)CC56CCC34O6)cc12
InChIInChI=1S/C29H36FN3O3/c1-16-19-13-17(5-7-21(19)32-31-16)20-6-8-23-26(20,2)10-9-18-14-29(30)25(35)24(34)22(33(3)4)15-27(29)11-12-28(18,23)36-27/h5-7,9,13,22-25,34-35H,8,10-12,14-15H2,1-4H3,(H,31,32)
InChIKeyWKGTXXTYIDQSSA-UHFFFAOYSA-N
XLogP4.07
TPSA81.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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)-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
(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
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
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
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
(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
CID 90340578
(1S,6R,12R,13R,14S,16R)-14-(dimethylamino)-6,7,7-trimethyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 90340552
(1S,6S,12S,13R,14S,16R)-5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
CID 90340565
14-(dimethylamino)-11-fluoro-6-methyl-5-quinolin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
CID 123284378
5-(1-aminoisoquinolin-7-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
CID 123401791

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]nc2ccc(C3=CCC4C3(C)CC=C3CC5(F)C(O)C(O)C(N(C)C)CC56CCC34O6)cc12.
What is the InChIKey of 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?
The InChIKey is WKGTXXTYIDQSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O3/c1-16-19-13-17(5-7-21(19)32-31-16)20-6-8-23-26(20,2)10-9-18-14-29(30)25(35)24(34)22(33(3)4)15-27(29)11-12-28(18,23)36-27/h5-7,9,13,22-25,34-35H,8,10-12,14-15H2,1-4H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 493.62 g/mol, XLogP of 4.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123728559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).