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

C20H21F6N7O3 — CID 169137052

About 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

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 (PubChem CID 169137052) has the molecular formula C20H21F6N7O3 and a molecular weight of 521.42 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 169137052
• Molecular Formula: C20H21F6N7O3
• Molecular Weight: 521.42 g/mol
• Exact Mass: 521.16
• IUPAC Name: 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
• SMILES: [H]/N=C/C(=C\N)CN1CCCCCC(O)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N)C1=O
• InChI: InChI=1S/C20H21F6N7O3/c21-19(22,23)11-6-12(29)14-15-31-32-17(36-15)18(35,20(24,25)26)4-2-1-3-5-33(9-10(7-27)8-28)16(34)13(11)30-14/h6-8,27,35H,1-5,9,28-29H2/b10-8+,27-7+
• InChIKey: YSJXUDTZRHWMRG-DLDDOPGMSA-N
• XLogP: 2.99
• TPSA: 168.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.42
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [H]/N=C/C(=C\N)CN1CCCCCC(O)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N)C1=O.

What is the InChIKey of 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?

The InChIKey is YSJXUDTZRHWMRG-DLDDOPGMSA-N. The full InChI is InChI=1S/C20H21F6N7O3/c21-19(22,23)11-6-12(29)14-15-31-32-17(36-15)18(35,20(24,25)26)4-2-1-3-5-33(9-10(7-27)8-28)16(34)13(11)30-14/h6-8,27,35H,1-5,9,28-29H2/b10-8+,27-7+.

What are the key properties of 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?

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 has a molecular weight of 521.42 g/mol, XLogP of 2.99, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 169137052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).