(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

C30H36F2N2O3 — CID 90340399

IUPAC(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
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5cccc6cnccc56)[C@@]2(C)CCC4(F)CC3(F)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H36F2N2O3/c1-26-10-11-27(31)17-29(32)25(36)24(35)22(34(2)3)15-28(29)12-13-30(27,37-28)23(26)8-7-21(26)20-6-4-5-18-16-33-14-9-19(18)20/h4-7,9,14,16,22-25,35-36H,8,10-13,15,17H2,1-3H3/t22-,23?,24+,25-,26+,27?,28+,29?,30-/m0/s1
InChIKeyBFNYTQXUOUTYGI-MMNJFUFYSA-N
MW510.63 g/mol
LogP4.60
Rot. Bonds2

About (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

(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 (PubChem CID 90340399) has the molecular formula C30H36F2N2O3 and a molecular weight of 510.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90340399
Molecular FormulaC30H36F2N2O3
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Name(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
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5cccc6cnccc56)[C@@]2(C)CCC4(F)CC3(F)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H36F2N2O3/c1-26-10-11-27(31)17-29(32)25(36)24(35)22(34(2)3)15-28(29)12-13-30(27,37-28)23(26)8-7-21(26)20-6-4-5-18-16-33-14-9-19(18)20/h4-7,9,14,16,22-25,35-36H,8,10-13,15,17H2,1-3H3/t22-,23?,24+,25-,26+,27?,28+,29?,30-/m0/s1
InChIKeyBFNYTQXUOUTYGI-MMNJFUFYSA-N
XLogP4.60
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
CID 90340540
(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
CID 90340556
14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-pyridin-3-ylethenyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
CID 123595775
(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide
CID 90340461
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
14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
CID 123784202
(1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
CID 90340697
(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
(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
CID 90340366
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
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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5cccc6cnccc56)[C@@]2(C)CCC4(F)CC3(F)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is BFNYTQXUOUTYGI-MMNJFUFYSA-N. The full InChI is InChI=1S/C30H36F2N2O3/c1-26-10-11-27(31)17-29(32)25(36)24(35)22(34(2)3)15-28(29)12-13-30(27,37-28)23(26)8-7-21(26)20-6-4-5-18-16-33-14-9-19(18)20/h4-7,9,14,16,22-25,35-36H,8,10-13,15,17H2,1-3H3/t22-,23?,24+,25-,26+,27?,28+,29?,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 510.63 g/mol, XLogP of 4.60, 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,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 is sourced from PubChem (CID 90340399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).