tert-butyl N-[6-(cyclohexa-1,5-dien-1-ylmethoxy)-10,13-dioxo-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate

C29H30F6N4O6 — CID 169136584

IUPACtert-butyl N-[6-(cyclohexa-1,5-dien-1-ylmethoxy)-10,13-dioxo-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCC1=CCCC=C1)(C(F)(F)F)CCCC(=O)CCC2=O
InChIInChI=1S/C29H30F6N4O6/c1-26(2,3)45-25(42)36-19-14-18(28(30,31)32)21-20(41)12-11-17(40)10-7-13-27(29(33,34)35,43-15-16-8-5-4-6-9-16)24-39-38-23(44-24)22(19)37-21/h5,8-9,14H,4,6-7,10-13,15H2,1-3H3,(H,36,42)
InChIKeyMEGAHXPHVKSOMN-UHFFFAOYSA-N
MW644.57 g/mol
LogP7.26
Rot. Bonds4

About tert-butyl N-[6-(cyclohexa-1,5-dien-1-ylmethoxy)-10,13-dioxo-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate

tert-butyl N-[6-(cyclohexa-1,5-dien-1-ylmethoxy)-10,13-dioxo-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate (PubChem CID 169136584) has the molecular formula C29H30F6N4O6 and a molecular weight of 644.57 g/mol. Its IUPAC name is tert-butyl N-[6-(cyclohexa-1,5-dien-1-ylmethoxy)-10,13-dioxo-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(cyclohexa-1,5-dien-1-ylmethoxy)-10,13-dioxo-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
PubChem CID169136584
Molecular FormulaC29H30F6N4O6
Molecular Weight644.57 g/mol
Exact Mass644.21
IUPAC Nametert-butyl N-[6-(cyclohexa-1,5-dien-1-ylmethoxy)-10,13-dioxo-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCC1=CCCC=C1)(C(F)(F)F)CCCC(=O)CCC2=O
InChIInChI=1S/C29H30F6N4O6/c1-26(2,3)45-25(42)36-19-14-18(28(30,31)32)21-20(41)12-11-17(40)10-7-13-27(29(33,34)35,43-15-16-8-5-4-6-9-16)24-39-38-23(44-24)22(19)37-21/h5,8-9,14H,4,6-7,10-13,15H2,1-3H3,(H,36,42)
InChIKeyMEGAHXPHVKSOMN-UHFFFAOYSA-N
XLogP7.26
TPSA133.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.57
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[6-(cyclohexa-1,5-dien-1-ylmethoxy)-10,13-dioxo-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(6R)-8,13-dioxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
CID 169137353
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
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)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-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-17-yl]carbamate
CID 169136779
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
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-[(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
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-[(8Z)-12,12-dioxo-6-phenylmethoxy-6,14-bis(trifluoromethyl)-18-oxa-12λ6-thia-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,8,13(17),14-hexaen-16-yl]carbamate
CID 162772662
tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
CID 163803183
tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-6,15-bis(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate
CID 162726751

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(cyclohexa-1,5-dien-1-ylmethoxy)-10,13-dioxo-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(cyclohexa-1,5-dien-1-ylmethoxy)-10,13-dioxo-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate (CID 169136584) is tert-butyl N-[6-(cyclohexa-1,5-dien-1-ylmethoxy)-10,13-dioxo-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(cyclohexa-1,5-dien-1-ylmethoxy)-10,13-dioxo-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(cyclohexa-1,5-dien-1-ylmethoxy)-10,13-dioxo-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCC1=CCCC=C1)(C(F)(F)F)CCCC(=O)CCC2=O.
What is the InChIKey of tert-butyl N-[6-(cyclohexa-1,5-dien-1-ylmethoxy)-10,13-dioxo-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate?
The InChIKey is MEGAHXPHVKSOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N4O6/c1-26(2,3)45-25(42)36-19-14-18(28(30,31)32)21-20(41)12-11-17(40)10-7-13-27(29(33,34)35,43-15-16-8-5-4-6-9-16)24-39-38-23(44-24)22(19)37-21/h5,8-9,14H,4,6-7,10-13,15H2,1-3H3,(H,36,42).
What are the key properties of tert-butyl N-[6-(cyclohexa-1,5-dien-1-ylmethoxy)-10,13-dioxo-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate?
tert-butyl N-[6-(cyclohexa-1,5-dien-1-ylmethoxy)-10,13-dioxo-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate has a molecular weight of 644.57 g/mol, XLogP of 7.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(cyclohexa-1,5-dien-1-ylmethoxy)-10,13-dioxo-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate is sourced from PubChem (CID 169136584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).