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

C26H29ClFN5O2 — CID 142791256

IUPACtert-butyl 12-chloro-3-[4-(2-fluoro-3-pyridinyl)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(c4cccnc4F)CC3)n[nH]c2C1
InChIInChI=1S/C26H29ClFN5O2/c1-26(2,3)35-25(34)33-13-17-11-18(27)12-30-22(17)21-20(14-33)31-32-23(21)16-8-6-15(7-9-16)19-5-4-10-29-24(19)28/h4-5,10-12,15-16H,6-9,13-14H2,1-3H3,(H,31,32)
InChIKeyHNEMZVALCHMPJD-UHFFFAOYSA-N
MW498.00 g/mol
LogP6.35
Rot. Bonds2

About tert-butyl 12-chloro-3-[4-(2-fluoro-3-pyridinyl)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-(2-fluoro-3-pyridinyl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate (PubChem CID 142791256) has the molecular formula C26H29ClFN5O2 and a molecular weight of 498.00 g/mol. Its IUPAC name is tert-butyl 12-chloro-3-[4-(2-fluoro-3-pyridinyl)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-(2-fluoro-3-pyridinyl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate
PubChem CID142791256
Molecular FormulaC26H29ClFN5O2
Molecular Weight498.00 g/mol
Exact Mass497.20
IUPAC Nametert-butyl 12-chloro-3-[4-(2-fluoro-3-pyridinyl)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(c4cccnc4F)CC3)n[nH]c2C1
InChIInChI=1S/C26H29ClFN5O2/c1-26(2,3)35-25(34)33-13-17-11-18(27)12-30-22(17)21-20(14-33)31-32-23(21)16-8-6-15(7-9-16)19-5-4-10-29-24(19)28/h4-5,10-12,15-16H,6-9,13-14H2,1-3H3,(H,31,32)
InChIKeyHNEMZVALCHMPJD-UHFFFAOYSA-N
XLogP6.35
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.00
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 12-chloro-3-[4-(2-fluoro-3-pyridinyl)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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-chloro-3-[4-(2-fluoro-3-pyridinyl)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-(2-fluoro-3-pyridinyl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate (CID 142791256) is tert-butyl 12-chloro-3-[4-(2-fluoro-3-pyridinyl)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-(2-fluoro-3-pyridinyl)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-(2-fluoro-3-pyridinyl)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(c4cccnc4F)CC3)n[nH]c2C1.
What is the InChIKey of tert-butyl 12-chloro-3-[4-(2-fluoro-3-pyridinyl)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 HNEMZVALCHMPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O2/c1-26(2,3)35-25(34)33-13-17-11-18(27)12-30-22(17)21-20(14-33)31-32-23(21)16-8-6-15(7-9-16)19-5-4-10-29-24(19)28/h4-5,10-12,15-16H,6-9,13-14H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl 12-chloro-3-[4-(2-fluoro-3-pyridinyl)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-(2-fluoro-3-pyridinyl)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 498.00 g/mol, XLogP of 6.35, 2 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-(2-fluoro-3-pyridinyl)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 142791256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).