tert-butyl 12-chloro-4-(ethoxymethyl)-7-ethyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

C26H38ClFN4O4 — CID 178163922

IUPACtert-butyl 12-chloro-4-(ethoxymethyl)-7-ethyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
SMILESCCOCC1CNc2nc(C)c(C)c3c(F)c(Cl)nc(c23)OC(C)C(CC)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H38ClFN4O4/c1-9-17-12-32(25(33)36-26(6,7)8)18(13-34-10-2)11-29-23-20-19(14(3)15(4)30-23)21(28)22(27)31-24(20)35-16(17)5/h16-18H,9-13H2,1-8H3,(H,29,30)
InChIKeyFSXPUCXLVVWRGX-UHFFFAOYSA-N
MW525.07 g/mol
LogP5.90
Rot. Bonds4

About tert-butyl 12-chloro-4-(ethoxymethyl)-7-ethyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

tert-butyl 12-chloro-4-(ethoxymethyl)-7-ethyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (PubChem CID 178163922) has the molecular formula C26H38ClFN4O4 and a molecular weight of 525.07 g/mol. Its IUPAC name is tert-butyl 12-chloro-4-(ethoxymethyl)-7-ethyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 12-chloro-4-(ethoxymethyl)-7-ethyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
PubChem CID178163922
Molecular FormulaC26H38ClFN4O4
Molecular Weight525.07 g/mol
Exact Mass524.26
IUPAC Nametert-butyl 12-chloro-4-(ethoxymethyl)-7-ethyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
SMILESCCOCC1CNc2nc(C)c(C)c3c(F)c(Cl)nc(c23)OC(C)C(CC)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H38ClFN4O4/c1-9-17-12-32(25(33)36-26(6,7)8)18(13-34-10-2)11-29-23-20-19(14(3)15(4)30-23)21(28)22(27)31-24(20)35-16(17)5/h16-18H,9-13H2,1-8H3,(H,29,30)
InChIKeyFSXPUCXLVVWRGX-UHFFFAOYSA-N
XLogP5.90
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.07
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 12-chloro-4-(ethoxymethyl)-7-ethyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate with MolForge

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Related Compounds

tert-butyl (4R,7S,8S)-13-chloro-14-fluoro-4,9,16,17-tetramethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 178163610
20-O-tert-butyl 4-O-propan-2-yl (4R,7S,8S)-13-chloro-14-fluoro-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4,20-dicarboxylate
CID 178163751
tert-butyl N-[[7-chloro-6-fluoro-4,11-dimethyl-3-(5-oxopyrrolidin-2-yl)-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-12-yl]methyl]-N-pentan-2-ylcarbamate;ethane
CID 178163646
tert-butyl (8S)-12-chloro-3-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 177041617
tert-butyl (7S,8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-12-chloro-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 170423937
tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 156802017
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (4R,7S,8S,9S)-17-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-13-chloro-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate
CID 178163990
tert-butyl (2S)-2-ethyl-5-methylpiperazine-1-carboxylate
CID 175596184
tert-butyl 12-chloro-16-[(1-ethoxycarbonylcyclopropyl)methoxy]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-6-carboxylate
CID 177041857
tert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 70227944
tert-butyl (2S,5R)-5-[(3,4-dichlorobenzoyl)amino]-2-(ethoxymethyl)piperidine-1-carboxylate
CID 163263683

Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-chloro-4-(ethoxymethyl)-7-ethyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The IUPAC name of tert-butyl 12-chloro-4-(ethoxymethyl)-7-ethyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (CID 178163922) is tert-butyl 12-chloro-4-(ethoxymethyl)-7-ethyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl 12-chloro-4-(ethoxymethyl)-7-ethyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl 12-chloro-4-(ethoxymethyl)-7-ethyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is CCOCC1CNc2nc(C)c(C)c3c(F)c(Cl)nc(c23)OC(C)C(CC)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 12-chloro-4-(ethoxymethyl)-7-ethyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The InChIKey is FSXPUCXLVVWRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClFN4O4/c1-9-17-12-32(25(33)36-26(6,7)8)18(13-34-10-2)11-29-23-20-19(14(3)15(4)30-23)21(28)22(27)31-24(20)35-16(17)5/h16-18H,9-13H2,1-8H3,(H,29,30).
What are the key properties of tert-butyl 12-chloro-4-(ethoxymethyl)-7-ethyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
tert-butyl 12-chloro-4-(ethoxymethyl)-7-ethyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate has a molecular weight of 525.07 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 12-chloro-4-(ethoxymethyl)-7-ethyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is sourced from PubChem (CID 178163922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).