tert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-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

C31H34F2N4O6 — CID 178110805

IUPACtert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-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)nc4cc(C)oc4c32)c1C
InChIInChI=1S/C31H34F2N4O6/c1-15-11-12-20(40-10)17(3)23(15)36-24-21(22(26(32)33)35-19-13-16(2)41-25(19)24)18(14-34)27(36)37(28(38)42-30(4,5)6)29(39)43-31(7,8)9/h11-13,26H,1-10H3
InChIKeyRIOAMOORLKHVTM-UHFFFAOYSA-N
MW596.63 g/mol
LogP8.19
Rot. Bonds4

About tert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-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)-4-methyl-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 178110805) has the molecular formula C31H34F2N4O6 and a molecular weight of 596.63 g/mol. Its IUPAC name is tert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-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)-4-methyl-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 CID178110805
Molecular FormulaC31H34F2N4O6
Molecular Weight596.63 g/mol
Exact Mass596.24
IUPAC Nametert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-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)nc4cc(C)oc4c32)c1C
InChIInChI=1S/C31H34F2N4O6/c1-15-11-12-20(40-10)17(3)23(15)36-24-21(22(26(32)33)35-19-13-16(2)41-25(19)24)18(14-34)27(36)37(28(38)42-30(4,5)6)29(39)43-31(7,8)9/h11-13,26H,1-10H3
InChIKeyRIOAMOORLKHVTM-UHFFFAOYSA-N
XLogP8.19
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-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)-4-methyl-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)-4-methyl-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 178110805) is tert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-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)-4-methyl-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)-4-methyl-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)nc4cc(C)oc4c32)c1C.
What is the InChIKey of tert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-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 RIOAMOORLKHVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O6/c1-15-11-12-20(40-10)17(3)23(15)36-24-21(22(26(32)33)35-19-13-16(2)41-25(19)24)18(14-34)27(36)37(28(38)42-30(4,5)6)29(39)43-31(7,8)9/h11-13,26H,1-10H3.
What are the key properties of tert-butyl N-[10-cyano-8-(difluoromethyl)-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-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)-4-methyl-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 596.63 g/mol, XLogP of 8.19, 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)-4-methyl-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 178110805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).