tert-butyl 4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C29H33F3N6O2 — CID 176633050

IUPACtert-butyl 4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1nc2n3c(c(C4=CCN(C(=O)OC(C)(C)C)CC4)cc-2/c(=N/[C@H](C)c2cccc(C(F)F)c2F)n1)NCC3
InChIInChI=1S/C29H33F3N6O2/c1-16(19-7-6-8-20(23(19)30)24(31)32)34-25-22-15-21(26-33-11-14-38(26)27(22)36-17(2)35-25)18-9-12-37(13-10-18)28(39)40-29(3,4)5/h6-9,15-16,24,33H,10-14H2,1-5H3/b34-25-/t16-/m1/s1
InChIKeySFOTVCNKACUPRZ-FMLBYPFLSA-N
MW554.62 g/mol
LogP5.88
Rot. Bonds4

About tert-butyl 4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 176633050) has the molecular formula C29H33F3N6O2 and a molecular weight of 554.62 g/mol. Its IUPAC name is tert-butyl 4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID176633050
Molecular FormulaC29H33F3N6O2
Molecular Weight554.62 g/mol
Exact Mass554.26
IUPAC Nametert-butyl 4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1nc2n3c(c(C4=CCN(C(=O)OC(C)(C)C)CC4)cc-2/c(=N/[C@H](C)c2cccc(C(F)F)c2F)n1)NCC3
InChIInChI=1S/C29H33F3N6O2/c1-16(19-7-6-8-20(23(19)30)24(31)32)34-25-22-15-21(26-33-11-14-38(26)27(22)36-17(2)35-25)18-9-12-37(13-10-18)28(39)40-29(3,4)5/h6-9,15-16,24,33H,10-14H2,1-5H3/b34-25-/t16-/m1/s1
InChIKeySFOTVCNKACUPRZ-FMLBYPFLSA-N
XLogP5.88
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 176633050) is tert-butyl 4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1nc2n3c(c(C4=CCN(C(=O)OC(C)(C)C)CC4)cc-2/c(=N/[C@H](C)c2cccc(C(F)F)c2F)n1)NCC3.
What is the InChIKey of tert-butyl 4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is SFOTVCNKACUPRZ-FMLBYPFLSA-N. The full InChI is InChI=1S/C29H33F3N6O2/c1-16(19-7-6-8-20(23(19)30)24(31)32)34-25-22-15-21(26-33-11-14-38(26)27(22)36-17(2)35-25)18-9-12-37(13-10-18)28(39)40-29(3,4)5/h6-9,15-16,24,33H,10-14H2,1-5H3/b34-25-/t16-/m1/s1.
What are the key properties of tert-butyl 4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 554.62 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 176633050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).