17-amino-13-methyl-15-methylsulfonyl-6-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol

C17H22F3N5O4S — CID 163376805

IUPAC17-amino-13-methyl-15-methylsulfonyl-6-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol
SMILESCN1CCCCCCC(O)(C(F)(F)F)c2nnc(o2)-c2nc1c(S(C)(=O)=O)cc2N
InChIInChI=1S/C17H22F3N5O4S/c1-25-8-6-4-3-5-7-16(26,17(18,19)20)15-24-23-14(29-15)12-10(21)9-11(13(25)22-12)30(2,27)28/h9,26H,3-8,21H2,1-2H3
InChIKeyONECNSJFPIYLPX-UHFFFAOYSA-N
MW449.46 g/mol
LogP2.27
Rot. Bonds1

About 17-amino-13-methyl-15-methylsulfonyl-6-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol

17-amino-13-methyl-15-methylsulfonyl-6-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol (PubChem CID 163376805) has the molecular formula C17H22F3N5O4S and a molecular weight of 449.46 g/mol. Its IUPAC name is 17-amino-13-methyl-15-methylsulfonyl-6-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol.

Molecular Properties

Compound Name17-amino-13-methyl-15-methylsulfonyl-6-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol
PubChem CID163376805
Molecular FormulaC17H22F3N5O4S
Molecular Weight449.46 g/mol
Exact Mass449.13
IUPAC Name17-amino-13-methyl-15-methylsulfonyl-6-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol
SMILESCN1CCCCCCC(O)(C(F)(F)F)c2nnc(o2)-c2nc1c(S(C)(=O)=O)cc2N
InChIInChI=1S/C17H22F3N5O4S/c1-25-8-6-4-3-5-7-16(26,17(18,19)20)15-24-23-14(29-15)12-10(21)9-11(13(25)22-12)30(2,27)28/h9,26H,3-8,21H2,1-2H3
InChIKeyONECNSJFPIYLPX-UHFFFAOYSA-N
XLogP2.27
TPSA135.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 17-amino-13-methyl-15-methylsulfonyl-6-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

17-amino-6,13-dimethyl-15-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 163376947
(6R)-17-amino-12-(2,2-dimethylpropyl)-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169137414
17-amino-13-oxo-6,15-bis(trifluoromethyl)-19-oxa-13λ4-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 162726653
(6R)-17-amino-12-(4-tert-butylcyclohexyl)-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169137046
(6R)-17-amino-12-(cyclopropylmethyl)-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169137123
17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169136836
(12R)-20-amino-18-(oxolan-3-yl)-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol
CID 163376978
17-amino-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,11-diol
CID 162726675
CID 162726841
CID 162726841
21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol
CID 169137402
17-amino-12-[(Z)-3-amino-2-methanimidoylprop-2-enyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169137052
17-amino-11-benzyl-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,11,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-12-one
CID 169136745

Frequently Asked Questions

What is the IUPAC name of 17-amino-13-methyl-15-methylsulfonyl-6-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol?
The IUPAC name of 17-amino-13-methyl-15-methylsulfonyl-6-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol (CID 163376805) is 17-amino-13-methyl-15-methylsulfonyl-6-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol.
What is the SMILES notation for 17-amino-13-methyl-15-methylsulfonyl-6-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol?
The canonical SMILES for 17-amino-13-methyl-15-methylsulfonyl-6-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol is CN1CCCCCCC(O)(C(F)(F)F)c2nnc(o2)-c2nc1c(S(C)(=O)=O)cc2N.
What is the InChIKey of 17-amino-13-methyl-15-methylsulfonyl-6-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol?
The InChIKey is ONECNSJFPIYLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O4S/c1-25-8-6-4-3-5-7-16(26,17(18,19)20)15-24-23-14(29-15)12-10(21)9-11(13(25)22-12)30(2,27)28/h9,26H,3-8,21H2,1-2H3.
What are the key properties of 17-amino-13-methyl-15-methylsulfonyl-6-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol?
17-amino-13-methyl-15-methylsulfonyl-6-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol has a molecular weight of 449.46 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17-amino-13-methyl-15-methylsulfonyl-6-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol is sourced from PubChem (CID 163376805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).