ethyl 2-[17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-yl]acetate

C20H23F6N5O4 — CID 163377048

IUPACethyl 2-[17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-yl]acetate
SMILESCCOC(=O)CN1CCCCCCC(O)(C(F)(F)F)c2nnc(o2)-c2nc1c(C(F)(F)F)cc2N
InChIInChI=1S/C20H23F6N5O4/c1-2-34-13(32)10-31-8-6-4-3-5-7-18(33,20(24,25)26)17-30-29-16(35-17)14-12(27)9-11(15(31)28-14)19(21,22)23/h9,33H,2-8,10,27H2,1H3
InChIKeyHMKNVKYMXDEWOY-UHFFFAOYSA-N
MW511.42 g/mol
LogP3.82
Rot. Bonds3

About ethyl 2-[17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-yl]acetate

ethyl 2-[17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-yl]acetate (PubChem CID 163377048) has the molecular formula C20H23F6N5O4 and a molecular weight of 511.42 g/mol. Its IUPAC name is ethyl 2-[17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-yl]acetate
PubChem CID163377048
Molecular FormulaC20H23F6N5O4
Molecular Weight511.42 g/mol
Exact Mass511.17
IUPAC Nameethyl 2-[17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-yl]acetate
SMILESCCOC(=O)CN1CCCCCCC(O)(C(F)(F)F)c2nnc(o2)-c2nc1c(C(F)(F)F)cc2N
InChIInChI=1S/C20H23F6N5O4/c1-2-34-13(32)10-31-8-6-4-3-5-7-18(33,20(24,25)26)17-30-29-16(35-17)14-12(27)9-11(15(31)28-14)19(21,22)23/h9,33H,2-8,10,27H2,1H3
InChIKeyHMKNVKYMXDEWOY-UHFFFAOYSA-N
XLogP3.82
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-yl]acetate?
The IUPAC name of ethyl 2-[17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-yl]acetate (CID 163377048) is ethyl 2-[17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-yl]acetate.
What is the SMILES notation for ethyl 2-[17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-yl]acetate?
The canonical SMILES for ethyl 2-[17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-yl]acetate is CCOC(=O)CN1CCCCCCC(O)(C(F)(F)F)c2nnc(o2)-c2nc1c(C(F)(F)F)cc2N.
What is the InChIKey of ethyl 2-[17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-yl]acetate?
The InChIKey is HMKNVKYMXDEWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F6N5O4/c1-2-34-13(32)10-31-8-6-4-3-5-7-18(33,20(24,25)26)17-30-29-16(35-17)14-12(27)9-11(15(31)28-14)19(21,22)23/h9,33H,2-8,10,27H2,1H3.
What are the key properties of ethyl 2-[17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-yl]acetate?
ethyl 2-[17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-yl]acetate has a molecular weight of 511.42 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-yl]acetate is sourced from PubChem (CID 163377048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).