(6R,9Z)-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12,1'-cyclohexane]

C28H27F6N5O4 — CID 163377005

IUPAC(6R,9Z)-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12,1'-cyclohexane]
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](OCc1ccccc1)(C(F)(F)F)CC/C=C/CC1(CCCCC1)N2
InChIInChI=1S/C28H27F6N5O4/c29-27(30,31)19-16-20(39(40)41)21-23-37-38-24(43-23)26(28(32,33)34,42-17-18-10-4-1-5-11-18)15-9-3-8-14-25(36-22(19)35-21)12-6-2-7-13-25/h1,3-5,8,10-11,16H,2,6-7,9,12-15,17H2,(H,35,36)/b8-3+/t26-/m1/s1
InChIKeyXLJRQTJSWXEKAG-ZOOUZETPSA-N
MW611.54 g/mol
LogP7.89
Rot. Bonds4

About (6R,9Z)-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12,1'-cyclohexane]

(6R,9Z)-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12,1'-cyclohexane] (PubChem CID 163377005) has the molecular formula C28H27F6N5O4 and a molecular weight of 611.54 g/mol. Its IUPAC name is (6R,9Z)-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12,1'-cyclohexane].

Molecular Properties

Compound Name(6R,9Z)-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12,1'-cyclohexane]
PubChem CID163377005
Molecular FormulaC28H27F6N5O4
Molecular Weight611.54 g/mol
Exact Mass611.20
IUPAC Name(6R,9Z)-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12,1'-cyclohexane]
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](OCc1ccccc1)(C(F)(F)F)CC/C=C/CC1(CCCCC1)N2
InChIInChI=1S/C28H27F6N5O4/c29-27(30,31)19-16-20(39(40)41)21-23-37-38-24(43-23)26(28(32,33)34,42-17-18-10-4-1-5-11-18)15-9-3-8-14-25(36-22(19)35-21)12-6-2-7-13-25/h1,3-5,8,10-11,16H,2,6-7,9,12-15,17H2,(H,35,36)/b8-3+/t26-/m1/s1
InChIKeyXLJRQTJSWXEKAG-ZOOUZETPSA-N
XLogP7.89
TPSA116.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.54
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,9Z)-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12,1'-cyclohexane]?
The IUPAC name of (6R,9Z)-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12,1'-cyclohexane] (CID 163377005) is (6R,9Z)-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12,1'-cyclohexane].
What is the SMILES notation for (6R,9Z)-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12,1'-cyclohexane]?
The canonical SMILES for (6R,9Z)-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12,1'-cyclohexane] is O=[N+]([O-])c1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](OCc1ccccc1)(C(F)(F)F)CC/C=C/CC1(CCCCC1)N2.
What is the InChIKey of (6R,9Z)-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12,1'-cyclohexane]?
The InChIKey is XLJRQTJSWXEKAG-ZOOUZETPSA-N. The full InChI is InChI=1S/C28H27F6N5O4/c29-27(30,31)19-16-20(39(40)41)21-23-37-38-24(43-23)26(28(32,33)34,42-17-18-10-4-1-5-11-18)15-9-3-8-14-25(36-22(19)35-21)12-6-2-7-13-25/h1,3-5,8,10-11,16H,2,6-7,9,12-15,17H2,(H,35,36)/b8-3+/t26-/m1/s1.
What are the key properties of (6R,9Z)-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12,1'-cyclohexane]?
(6R,9Z)-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12,1'-cyclohexane] has a molecular weight of 611.54 g/mol, XLogP of 7.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9Z)-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12,1'-cyclohexane] is sourced from PubChem (CID 163377005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).