tert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C30H32F2N4O6 — CID 178110803

IUPACtert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(C)c(-n2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C#N)c3c(C(F)F)nc4ccoc4c32)c1C
InChIInChI=1S/C30H32F2N4O6/c1-15-10-11-19(39-9)16(2)22(15)35-23-20(21(25(31)32)34-18-12-13-40-24(18)23)17(14-33)26(35)36(27(37)41-29(3,4)5)28(38)42-30(6,7)8/h10-13,25H,1-9H3
InChIKeyJGMMYYLSLKYRQA-UHFFFAOYSA-N
MW582.60 g/mol
LogP7.88
Rot. Bonds4

About tert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 178110803) has the molecular formula C30H32F2N4O6 and a molecular weight of 582.60 g/mol. Its IUPAC name is tert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID178110803
Molecular FormulaC30H32F2N4O6
Molecular Weight582.60 g/mol
Exact Mass582.23
IUPAC Nametert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(C)c(-n2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C#N)c3c(C(F)F)nc4ccoc4c32)c1C
InChIInChI=1S/C30H32F2N4O6/c1-15-10-11-19(39-9)16(2)22(15)35-23-20(21(25(31)32)34-18-12-13-40-24(18)23)17(14-33)26(35)36(27(37)41-29(3,4)5)28(38)42-30(6,7)8/h10-13,25H,1-9H3
InChIKeyJGMMYYLSLKYRQA-UHFFFAOYSA-N
XLogP7.88
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.60
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-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-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 178110803) is tert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1ccc(C)c(-n2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C#N)c3c(C(F)F)nc4ccoc4c32)c1C.
What is the InChIKey of tert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is JGMMYYLSLKYRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O6/c1-15-10-11-19(39-9)16(2)22(15)35-23-20(21(25(31)32)34-18-12-13-40-24(18)23)17(14-33)26(35)36(27(37)41-29(3,4)5)28(38)42-30(6,7)8/h10-13,25H,1-9H3.
What are the key properties of tert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 582.60 g/mol, XLogP of 7.88, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 178110803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).