tert-butyl 12-chloro-3-[4-(4-fluorophenoxy)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate

C27H30ClFN4O3 — CID 142796189

IUPACtert-butyl 12-chloro-3-[4-(4-fluorophenoxy)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Cl)cnc2-c2c(C3CCC(Oc4ccc(F)cc4)CC3)n[nH]c2C1
InChIInChI=1S/C27H30ClFN4O3/c1-27(2,3)36-26(34)33-14-17-12-18(28)13-30-24(17)23-22(15-33)31-32-25(23)16-4-8-20(9-5-16)35-21-10-6-19(29)7-11-21/h6-7,10-13,16,20H,4-5,8-9,14-15H2,1-3H3,(H,31,32)
InChIKeyFERVQDYIZZNYQE-UHFFFAOYSA-N
MW513.01 g/mol
LogP6.62
Rot. Bonds3

About tert-butyl 12-chloro-3-[4-(4-fluorophenoxy)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate

tert-butyl 12-chloro-3-[4-(4-fluorophenoxy)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate (PubChem CID 142796189) has the molecular formula C27H30ClFN4O3 and a molecular weight of 513.01 g/mol. Its IUPAC name is tert-butyl 12-chloro-3-[4-(4-fluorophenoxy)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 12-chloro-3-[4-(4-fluorophenoxy)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate
PubChem CID142796189
Molecular FormulaC27H30ClFN4O3
Molecular Weight513.01 g/mol
Exact Mass512.20
IUPAC Nametert-butyl 12-chloro-3-[4-(4-fluorophenoxy)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Cl)cnc2-c2c(C3CCC(Oc4ccc(F)cc4)CC3)n[nH]c2C1
InChIInChI=1S/C27H30ClFN4O3/c1-27(2,3)36-26(34)33-14-17-12-18(28)13-30-24(17)23-22(15-33)31-32-25(23)16-4-8-20(9-5-16)35-21-10-6-19(29)7-11-21/h6-7,10-13,16,20H,4-5,8-9,14-15H2,1-3H3,(H,31,32)
InChIKeyFERVQDYIZZNYQE-UHFFFAOYSA-N
XLogP6.62
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.01
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 12-chloro-3-[4-(4-fluorophenoxy)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate with MolForge

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Related Compounds

tert-butyl 12-chloro-3-[4-(6-methylpyrazin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate
CID 142791252
tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 46235353
tert-butyl 8-chloro-1-(4-pyrimidin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
CID 88876266
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 53476478
tert-butyl 8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 53493750
tert-butyl 8-chloro-1-(4-pyrimidin-4-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
CID 88876309
tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate
CID 175661853
tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 58458742
tert-butyl 4-hydroxypiperidine-1-carboxylate;1-fluoro-4-methylbenzene;[4-(4-methylphenoxy)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
CID 157471890
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl 4-[4-(2H-tetrazol-5-yl)phenoxy]piperidine-1-carboxylate
CID 23019436

Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-chloro-3-[4-(4-fluorophenoxy)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate?
The IUPAC name of tert-butyl 12-chloro-3-[4-(4-fluorophenoxy)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate (CID 142796189) is tert-butyl 12-chloro-3-[4-(4-fluorophenoxy)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate.
What is the SMILES notation for tert-butyl 12-chloro-3-[4-(4-fluorophenoxy)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate?
The canonical SMILES for tert-butyl 12-chloro-3-[4-(4-fluorophenoxy)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(Cl)cnc2-c2c(C3CCC(Oc4ccc(F)cc4)CC3)n[nH]c2C1.
What is the InChIKey of tert-butyl 12-chloro-3-[4-(4-fluorophenoxy)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate?
The InChIKey is FERVQDYIZZNYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O3/c1-27(2,3)36-26(34)33-14-17-12-18(28)13-30-24(17)23-22(15-33)31-32-25(23)16-4-8-20(9-5-16)35-21-10-6-19(29)7-11-21/h6-7,10-13,16,20H,4-5,8-9,14-15H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl 12-chloro-3-[4-(4-fluorophenoxy)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate?
tert-butyl 12-chloro-3-[4-(4-fluorophenoxy)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate has a molecular weight of 513.01 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 12-chloro-3-[4-(4-fluorophenoxy)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate is sourced from PubChem (CID 142796189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).