tert-butyl N-[(12Z,15R)-8-fluoro-6-hydroxy-15-methyl-6,18-bis(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate

C26H23F7N4O5 — CID 162726883

IUPACtert-butyl N-[(12Z,15R)-8-fluoro-6-hydroxy-15-methyl-6,18-bis(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate
SMILESC[C@@H]1C/C=C\c2ccc(F)c(c2)C(O)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2NC(=O)OC(C)(C)C)O1
InChIInChI=1S/C26H23F7N4O5/c1-12-6-5-7-13-8-9-16(27)14(10-13)24(39,26(31,32)33)21-37-36-20(41-21)18-17(34-22(38)42-23(2,3)4)11-15(25(28,29)30)19(35-18)40-12/h5,7-12,39H,6H2,1-4H3,(H,34,38)/b7-5-/t12-,24?/m1/s1
InChIKeyXWXDGNQOGBRIGG-SZRZXRGCSA-N
MW604.48 g/mol
LogP6.62
Rot. Bonds1

About tert-butyl N-[(12Z,15R)-8-fluoro-6-hydroxy-15-methyl-6,18-bis(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate

tert-butyl N-[(12Z,15R)-8-fluoro-6-hydroxy-15-methyl-6,18-bis(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate (PubChem CID 162726883) has the molecular formula C26H23F7N4O5 and a molecular weight of 604.48 g/mol. Its IUPAC name is tert-butyl N-[(12Z,15R)-8-fluoro-6-hydroxy-15-methyl-6,18-bis(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(12Z,15R)-8-fluoro-6-hydroxy-15-methyl-6,18-bis(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate
PubChem CID162726883
Molecular FormulaC26H23F7N4O5
Molecular Weight604.48 g/mol
Exact Mass604.16
IUPAC Nametert-butyl N-[(12Z,15R)-8-fluoro-6-hydroxy-15-methyl-6,18-bis(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate
SMILESC[C@@H]1C/C=C\c2ccc(F)c(c2)C(O)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2NC(=O)OC(C)(C)C)O1
InChIInChI=1S/C26H23F7N4O5/c1-12-6-5-7-13-8-9-16(27)14(10-13)24(39,26(31,32)33)21-37-36-20(41-21)18-17(34-22(38)42-23(2,3)4)11-15(25(28,29)30)19(35-18)40-12/h5,7-12,39H,6H2,1-4H3,(H,34,38)/b7-5-/t12-,24?/m1/s1
InChIKeyXWXDGNQOGBRIGG-SZRZXRGCSA-N
XLogP6.62
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.48
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(12Z,15R)-8-fluoro-6-hydroxy-15-methyl-6,18-bis(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate 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

tert-butyl N-[(15R)-8-fluoro-6-hydroxy-15,18-dimethyl-6-(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate;tert-butyl N-[5-methyl-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-iodophenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163798296
(12Z,16R)-8-fluoro-21-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-16-methyl-6,19-bis(trifluoromethyl)-17,24-dioxa-3,4,22-triazapentacyclo[16.3.1.12,5.17,11.013,15]tetracosa-1(21),2,4,7,9,11(23),12,18(22),19-nonaen-6-ol
CID 162726574
tert-butyl N-[(15R)-10-fluoro-6-hydroxy-6,21-bis(trifluoromethyl)-26-oxa-3,4,19,24-tetrazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7(25),8,10,20(24),21-octaen-23-yl]carbamate
CID 163377320
tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate
CID 169137234
tert-butyl N-[(6R,12R)-9-(hydroxysulfanylmethyl)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
CID 166966957
tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;ethane
CID 169137233
17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylic acid
CID 175741293
(6R,9Z)-17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylic acid
CID 163377023
tert-butyl N-[(9Z)-6-phenylmethoxy-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,12,14,16,18(22),19-nonaen-21-yl]carbamate
CID 169137149
ethyl 17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylate
CID 175741304
tert-butyl N-[(3S,9R)-9-hydroxy-3-methyl-10,13-dioxo-9,17-bis(trifluoromethyl)-2-oxa-11,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-trien-15-yl]carbamate
CID 169126065
tert-butyl N-[(9Z,12R)-16-oxo-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaen-21-yl]carbamate
CID 163377304

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(12Z,15R)-8-fluoro-6-hydroxy-15-methyl-6,18-bis(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate?
The IUPAC name of tert-butyl N-[(12Z,15R)-8-fluoro-6-hydroxy-15-methyl-6,18-bis(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate (CID 162726883) is tert-butyl N-[(12Z,15R)-8-fluoro-6-hydroxy-15-methyl-6,18-bis(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(12Z,15R)-8-fluoro-6-hydroxy-15-methyl-6,18-bis(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate?
The canonical SMILES for tert-butyl N-[(12Z,15R)-8-fluoro-6-hydroxy-15-methyl-6,18-bis(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate is C[C@@H]1C/C=C\c2ccc(F)c(c2)C(O)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2NC(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl N-[(12Z,15R)-8-fluoro-6-hydroxy-15-methyl-6,18-bis(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate?
The InChIKey is XWXDGNQOGBRIGG-SZRZXRGCSA-N. The full InChI is InChI=1S/C26H23F7N4O5/c1-12-6-5-7-13-8-9-16(27)14(10-13)24(39,26(31,32)33)21-37-36-20(41-21)18-17(34-22(38)42-23(2,3)4)11-15(25(28,29)30)19(35-18)40-12/h5,7-12,39H,6H2,1-4H3,(H,34,38)/b7-5-/t12-,24?/m1/s1.
What are the key properties of tert-butyl N-[(12Z,15R)-8-fluoro-6-hydroxy-15-methyl-6,18-bis(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate?
tert-butyl N-[(12Z,15R)-8-fluoro-6-hydroxy-15-methyl-6,18-bis(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate has a molecular weight of 604.48 g/mol, XLogP of 6.62, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(12Z,15R)-8-fluoro-6-hydroxy-15-methyl-6,18-bis(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate is sourced from PubChem (CID 162726883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).