tert-butyl 2-[4-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetate

C32H37FN4O2 — CID 126961692

IUPACtert-butyl 2-[4-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetate
SMILESCN1Cc2c(C3=CCN(C4CCC(=CC(=O)OC(C)(C)C)CC4)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21
InChIInChI=1S/C32H37FN4O2/c1-32(2,3)39-28(38)17-20-5-8-23(9-6-20)37-15-12-21(13-16-37)30-26-19-36(4)27-10-7-22(33)18-25(27)24-11-14-34-31(35-30)29(24)26/h7,10-12,14,17-18,23H,5-6,8-9,13,15-16,19H2,1-4H3,(H,34,35)/b20-17-
InChIKeyIYKRFQVMTKKRBS-JZJYNLBNSA-N
MW528.67 g/mol
LogP6.62
Rot. Bonds3

About tert-butyl 2-[4-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetate

tert-butyl 2-[4-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetate (PubChem CID 126961692) has the molecular formula C32H37FN4O2 and a molecular weight of 528.67 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetate
PubChem CID126961692
Molecular FormulaC32H37FN4O2
Molecular Weight528.67 g/mol
Exact Mass528.29
IUPAC Nametert-butyl 2-[4-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetate
SMILESCN1Cc2c(C3=CCN(C4CCC(=CC(=O)OC(C)(C)C)CC4)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21
InChIInChI=1S/C32H37FN4O2/c1-32(2,3)39-28(38)17-20-5-8-23(9-6-20)37-15-12-21(13-16-37)30-26-19-36(4)27-10-7-22(33)18-25(27)24-11-14-34-31(35-30)29(24)26/h7,10-12,14,17-18,23H,5-6,8-9,13,15-16,19H2,1-4H3,(H,34,35)/b20-17-
InChIKeyIYKRFQVMTKKRBS-JZJYNLBNSA-N
XLogP6.62
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetate with MolForge

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Related Compounds

4-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid
CID 118274127
(8aR)-7-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 118274368
2-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-2,3,6,7-tetrahydroazepin-1-yl]-N,N-dimethylacetamide
CID 118274504
(2S)-2-[[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)cyclohex-3-en-1-yl]amino]pentanoic acid
CID 118274380
2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid
CID 90420196
2-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)piperidin-1-yl]-3,3-dimethylbutanoic acid
CID 121297573
2-[5-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide
CID 118274392
2-[4-(4,5-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 118274325
2-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 118274467
4,16-difluoro-8-methyl-11-(1,2,3,6-tetrahydropyridin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene
CID 118274130
tert-butyl 4-[4-fluoro-8-methyl-13-(4-methylphenyl)sulfonyl-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2(7),3,5,11,14,16-heptaen-12-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118274289
tert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90420042

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetate?
The IUPAC name of tert-butyl 2-[4-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetate (CID 126961692) is tert-butyl 2-[4-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetate.
What is the SMILES notation for tert-butyl 2-[4-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetate?
The canonical SMILES for tert-butyl 2-[4-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetate is CN1Cc2c(C3=CCN(C4CCC(=CC(=O)OC(C)(C)C)CC4)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21.
What is the InChIKey of tert-butyl 2-[4-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetate?
The InChIKey is IYKRFQVMTKKRBS-JZJYNLBNSA-N. The full InChI is InChI=1S/C32H37FN4O2/c1-32(2,3)39-28(38)17-20-5-8-23(9-6-20)37-15-12-21(13-16-37)30-26-19-36(4)27-10-7-22(33)18-25(27)24-11-14-34-31(35-30)29(24)26/h7,10-12,14,17-18,23H,5-6,8-9,13,15-16,19H2,1-4H3,(H,34,35)/b20-17-.
What are the key properties of tert-butyl 2-[4-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetate?
tert-butyl 2-[4-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetate has a molecular weight of 528.67 g/mol, XLogP of 6.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetate is sourced from PubChem (CID 126961692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).