(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-9-fluoro-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol

C30H37FN2O3 — CID 90340440

IUPAC(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-9-fluoro-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5cccc6ncccc56)[C@@]2(C)CCC4(F)CC3[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H37FN2O3/c1-27-11-13-29(31)16-21-25(34)26(35)23(33(2)3)17-28(21)12-14-30(29,36-28)24(27)10-9-20(27)18-6-4-8-22-19(18)7-5-15-32-22/h4-9,15,21,23-26,34-35H,10-14,16-17H2,1-3H3/t21?,23-,24?,25+,26+,27+,28+,29?,30-/m0/s1
InChIKeyAXQGSLKZCVNAAJ-ZYGLKFKZSA-N
MW492.64 g/mol
LogP4.51
Rot. Bonds2

About (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-9-fluoro-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol

(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-9-fluoro-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol (PubChem CID 90340440) has the molecular formula C30H37FN2O3 and a molecular weight of 492.64 g/mol. Its IUPAC name is (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-9-fluoro-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol.

Molecular Properties

Compound Name(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-9-fluoro-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
PubChem CID90340440
Molecular FormulaC30H37FN2O3
Molecular Weight492.64 g/mol
Exact Mass492.28
IUPAC Name(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-9-fluoro-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5cccc6ncccc56)[C@@]2(C)CCC4(F)CC3[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H37FN2O3/c1-27-11-13-29(31)16-21-25(34)26(35)23(33(2)3)17-28(21)12-14-30(29,36-28)24(27)10-9-20(27)18-6-4-8-22-19(18)7-5-15-32-22/h4-9,15,21,23-26,34-35H,10-14,16-17H2,1-3H3/t21?,23-,24?,25+,26+,27+,28+,29?,30-/m0/s1
InChIKeyAXQGSLKZCVNAAJ-ZYGLKFKZSA-N
XLogP4.51
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-9-fluoro-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-9-fluoro-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
The IUPAC name of (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-9-fluoro-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol (CID 90340440) is (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-9-fluoro-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol.
What is the SMILES notation for (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-9-fluoro-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
The canonical SMILES for (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-9-fluoro-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol is CN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5cccc6ncccc56)[C@@]2(C)CCC4(F)CC3[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-9-fluoro-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
The InChIKey is AXQGSLKZCVNAAJ-ZYGLKFKZSA-N. The full InChI is InChI=1S/C30H37FN2O3/c1-27-11-13-29(31)16-21-25(34)26(35)23(33(2)3)17-28(21)12-14-30(29,36-28)24(27)10-9-20(27)18-6-4-8-22-19(18)7-5-15-32-22/h4-9,15,21,23-26,34-35H,10-14,16-17H2,1-3H3/t21?,23-,24?,25+,26+,27+,28+,29?,30-/m0/s1.
What are the key properties of (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-9-fluoro-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-9-fluoro-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol has a molecular weight of 492.64 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-9-fluoro-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol is sourced from PubChem (CID 90340440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).