(1R,10S)-15-(difluoromethyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol;dihydrobromide

C16H17Br2F2NO2S — CID 142663117

IUPAC(1R,10S)-15-(difluoromethyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol;dihydrobromide
SMILESBr.Br.Oc1cc2c(cc1O)[C@@H]1c3cc(C(F)F)sc3CN[C@H]1CC2
InChIInChI=1S/C16H15F2NO2S.2BrH/c17-16(18)13-5-9-14(22-13)6-19-10-2-1-7-3-11(20)12(21)4-8(7)15(9)10;;/h3-5,10,15-16,19-21H,1-2,6H2;2*1H/t10-,15+;;/m0../s1
InChIKeyDZYVYIRLCHSFQD-ABCSSATLSA-N
MW485.19 g/mol
LogP4.80
Rot. Bonds1

About (1R,10S)-15-(difluoromethyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol;dihydrobromide

(1R,10S)-15-(difluoromethyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol;dihydrobromide (PubChem CID 142663117) has the molecular formula C16H17Br2F2NO2S and a molecular weight of 485.19 g/mol. Its IUPAC name is (1R,10S)-15-(difluoromethyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol;dihydrobromide.

Molecular Properties

Compound Name(1R,10S)-15-(difluoromethyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol;dihydrobromide
PubChem CID142663117
Molecular FormulaC16H17Br2F2NO2S
Molecular Weight485.19 g/mol
Exact Mass482.93
IUPAC Name(1R,10S)-15-(difluoromethyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol;dihydrobromide
SMILESBr.Br.Oc1cc2c(cc1O)[C@@H]1c3cc(C(F)F)sc3CN[C@H]1CC2
InChIInChI=1S/C16H15F2NO2S.2BrH/c17-16(18)13-5-9-14(22-13)6-19-10-2-1-7-3-11(20)12(21)4-8(7)15(9)10;;/h3-5,10,15-16,19-21H,1-2,6H2;2*1H/t10-,15+;;/m0../s1
InChIKeyDZYVYIRLCHSFQD-ABCSSATLSA-N
XLogP4.80
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.19
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,10S)-15-(difluoromethyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol;dihydrobromide?
The IUPAC name of (1R,10S)-15-(difluoromethyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol;dihydrobromide (CID 142663117) is (1R,10S)-15-(difluoromethyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol;dihydrobromide.
What is the SMILES notation for (1R,10S)-15-(difluoromethyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol;dihydrobromide?
The canonical SMILES for (1R,10S)-15-(difluoromethyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol;dihydrobromide is Br.Br.Oc1cc2c(cc1O)[C@@H]1c3cc(C(F)F)sc3CN[C@H]1CC2.
What is the InChIKey of (1R,10S)-15-(difluoromethyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol;dihydrobromide?
The InChIKey is DZYVYIRLCHSFQD-ABCSSATLSA-N. The full InChI is InChI=1S/C16H15F2NO2S.2BrH/c17-16(18)13-5-9-14(22-13)6-19-10-2-1-7-3-11(20)12(21)4-8(7)15(9)10;;/h3-5,10,15-16,19-21H,1-2,6H2;2*1H/t10-,15+;;/m0../s1.
What are the key properties of (1R,10S)-15-(difluoromethyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol;dihydrobromide?
(1R,10S)-15-(difluoromethyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol;dihydrobromide has a molecular weight of 485.19 g/mol, XLogP of 4.80, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S)-15-(difluoromethyl)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol;dihydrobromide is sourced from PubChem (CID 142663117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).