tert-butyl N-[4-[[3-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate

C28H34FN5O4S — CID 77412665

IUPACtert-butyl N-[4-[[3-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(Oc2ncnc3sc4c(c23)C(CC(=O)Nc2ccc(F)cn2)CC4)CC1
InChIInChI=1S/C28H34FN5O4S/c1-28(2,3)38-27(36)34(4)18-7-9-19(10-8-18)37-25-24-23-16(5-11-20(23)39-26(24)32-15-31-25)13-22(35)33-21-12-6-17(29)14-30-21/h6,12,14-16,18-19H,5,7-11,13H2,1-4H3,(H,30,33,35)
InChIKeyCAKMSLSLWNXWKU-UHFFFAOYSA-N
MW555.68 g/mol
LogP5.84
Rot. Bonds6

About tert-butyl N-[4-[[3-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[[3-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate (PubChem CID 77412665) has the molecular formula C28H34FN5O4S and a molecular weight of 555.68 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate
PubChem CID77412665
Molecular FormulaC28H34FN5O4S
Molecular Weight555.68 g/mol
Exact Mass555.23
IUPAC Nametert-butyl N-[4-[[3-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(Oc2ncnc3sc4c(c23)C(CC(=O)Nc2ccc(F)cn2)CC4)CC1
InChIInChI=1S/C28H34FN5O4S/c1-28(2,3)38-27(36)34(4)18-7-9-19(10-8-18)37-25-24-23-16(5-11-20(23)39-26(24)32-15-31-25)13-22(35)33-21-12-6-17(29)14-30-21/h6,12,14-16,18-19H,5,7-11,13H2,1-4H3,(H,30,33,35)
InChIKeyCAKMSLSLWNXWKU-UHFFFAOYSA-N
XLogP5.84
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-[[3-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[3-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate (CID 77412665) is tert-butyl N-[4-[[3-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[3-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCC(Oc2ncnc3sc4c(c23)C(CC(=O)Nc2ccc(F)cn2)CC4)CC1.
What is the InChIKey of tert-butyl N-[4-[[3-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate?
The InChIKey is CAKMSLSLWNXWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O4S/c1-28(2,3)38-27(36)34(4)18-7-9-19(10-8-18)37-25-24-23-16(5-11-20(23)39-26(24)32-15-31-25)13-22(35)33-21-12-6-17(29)14-30-21/h6,12,14-16,18-19H,5,7-11,13H2,1-4H3,(H,30,33,35).
What are the key properties of tert-butyl N-[4-[[3-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[[3-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate has a molecular weight of 555.68 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 77412665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).