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

C29H36F2N2O4 — CID 123784202

IUPAC14-(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
SMILESCc1nc2ccc(C3=CCC4C3(C)CCC3(F)CC5(F)C(O)C(O)C(N(C)C)CC56CCC43O6)cc2o1
InChIInChI=1S/C29H36F2N2O4/c1-16-32-19-7-5-17(13-21(19)36-16)18-6-8-22-25(18,2)9-10-26(30)15-28(31)24(35)23(34)20(33(3)4)14-27(28)11-12-29(22,26)37-27/h5-7,13,20,22-24,34-35H,8-12,14-15H2,1-4H3
InChIKeyRMVZPODFFPJLQV-UHFFFAOYSA-N
MW514.61 g/mol
LogP4.50
Rot. Bonds2

About 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

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 (PubChem CID 123784202) has the molecular formula C29H36F2N2O4 and a molecular weight of 514.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-(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
PubChem CID123784202
Molecular FormulaC29H36F2N2O4
Molecular Weight514.61 g/mol
Exact Mass514.26
IUPAC Name14-(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
SMILESCc1nc2ccc(C3=CCC4C3(C)CCC3(F)CC5(F)C(O)C(O)C(N(C)C)CC56CCC43O6)cc2o1
InChIInChI=1S/C29H36F2N2O4/c1-16-32-19-7-5-17(13-21(19)36-16)18-6-8-22-25(18,2)9-10-26(30)15-28(31)24(35)23(34)20(33(3)4)14-27(28)11-12-29(22,26)37-27/h5-7,13,20,22-24,34-35H,8-12,14-15H2,1-4H3
InChIKeyRMVZPODFFPJLQV-UHFFFAOYSA-N
XLogP4.50
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2ccc(C3=CCC4C3(C)CCC3(F)CC5(F)C(O)C(O)C(N(C)C)CC56CCC43O6)cc2o1.
What is the InChIKey of 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?
The InChIKey is RMVZPODFFPJLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N2O4/c1-16-32-19-7-5-17(13-21(19)36-16)18-6-8-22-25(18,2)9-10-26(30)15-28(31)24(35)23(34)20(33(3)4)14-27(28)11-12-29(22,26)37-27/h5-7,13,20,22-24,34-35H,8-12,14-15H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 514.61 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123784202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).