tert-butyl N-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C27H32F2N6O6S — CID 59311611

IUPACtert-butyl N-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc42)SCC(=O)C3(F)F)c1C
InChIInChI=1S/C27H32F2N6O6S/c1-13-10-30-15(14(2)18(13)39-9)11-34-20-17-19(33-34)27(28,29)16(36)12-42-21(17)32-22(31-20)35(23(37)40-25(3,4)5)24(38)41-26(6,7)8/h10H,11-12H2,1-9H3
InChIKeyYEWNZZFKRMHFFI-UHFFFAOYSA-N
MW606.65 g/mol
LogP5.34
Rot. Bonds4

About tert-butyl N-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 59311611) has the molecular formula C27H32F2N6O6S and a molecular weight of 606.65 g/mol. Its IUPAC name is tert-butyl N-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID59311611
Molecular FormulaC27H32F2N6O6S
Molecular Weight606.65 g/mol
Exact Mass606.21
IUPAC Nametert-butyl N-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc42)SCC(=O)C3(F)F)c1C
InChIInChI=1S/C27H32F2N6O6S/c1-13-10-30-15(14(2)18(13)39-9)11-34-20-17-19(33-34)27(28,29)16(36)12-42-21(17)32-22(31-20)35(23(37)40-25(3,4)5)24(38)41-26(6,7)8/h10H,11-12H2,1-9H3
InChIKeyYEWNZZFKRMHFFI-UHFFFAOYSA-N
XLogP5.34
TPSA138.63 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 59311611) is tert-butyl N-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc42)SCC(=O)C3(F)F)c1C.
What is the InChIKey of tert-butyl N-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is YEWNZZFKRMHFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O6S/c1-13-10-30-15(14(2)18(13)39-9)11-34-20-17-19(33-34)27(28,29)16(36)12-42-21(17)32-22(31-20)35(23(37)40-25(3,4)5)24(38)41-26(6,7)8/h10H,11-12H2,1-9H3.
What are the key properties of tert-butyl N-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 606.65 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 59311611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).