(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

C30H35FN2O3 — CID 163628384

IUPAC(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
SMILESCN(C)C1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)C(c5ccc6ccncc6c5)=CCC24)CC3(F)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H35FN2O3/c1-27-10-8-21-15-30(31)26(35)25(34)23(33(2)3)16-28(30)11-12-29(21,36-28)24(27)7-6-22(27)19-5-4-18-9-13-32-17-20(18)14-19/h4-6,8-9,13-14,17,23-26,34-35H,7,10-12,15-16H2,1-3H3/t23?,24?,25-,26+,27-,28-,29-,30?/m1/s1
InChIKeyHTYHKUPTXKQIFP-OMVBFJBBSA-N
MW490.62 g/mol
LogP4.43
Rot. Bonds2

About (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

(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 (PubChem CID 163628384) has the molecular formula C30H35FN2O3 and a molecular weight of 490.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163628384
Molecular FormulaC30H35FN2O3
Molecular Weight490.62 g/mol
Exact Mass490.26
IUPAC Name(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
SMILESCN(C)C1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)C(c5ccc6ccncc6c5)=CCC24)CC3(F)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H35FN2O3/c1-27-10-8-21-15-30(31)26(35)25(34)23(33(2)3)16-28(30)11-12-29(21,36-28)24(27)7-6-22(27)19-5-4-18-9-13-32-17-20(18)14-19/h4-6,8-9,13-14,17,23-26,34-35H,7,10-12,15-16H2,1-3H3/t23?,24?,25-,26+,27-,28-,29-,30?/m1/s1
InChIKeyHTYHKUPTXKQIFP-OMVBFJBBSA-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 (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 with MolForge

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Related Compounds

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
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
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,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
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
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
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
(2R,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 118603269
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
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
15-(dimethylamino)-6-methyl-5-pyridin-4-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol
CID 123774107
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)C(c5ccc6ccncc6c5)=CCC24)CC3(F)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is HTYHKUPTXKQIFP-OMVBFJBBSA-N. The full InChI is InChI=1S/C30H35FN2O3/c1-27-10-8-21-15-30(31)26(35)25(34)23(33(2)3)16-28(30)11-12-29(21,36-28)24(27)7-6-22(27)19-5-4-18-9-13-32-17-20(18)14-19/h4-6,8-9,13-14,17,23-26,34-35H,7,10-12,15-16H2,1-3H3/t23?,24?,25-,26+,27-,28-,29-,30?/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 163628384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).