2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid

C28H29FN4O2 — CID 118274195

IUPAC2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid
SMILESCN1C=C2C(=C(C3=CCN(C4CCC(=CC(=O)O)CC4)CC3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C28H29FN4O2/c1-32-15-23(18-8-10-33(11-9-18)21-5-2-17(3-6-21)12-26(34)35)28-24(16-32)22-14-20(29)13-19-4-7-25(27(19)22)30-31-28/h4,7-8,12-14,16,21,31H,2-3,5-6,9-11,15H2,1H3,(H,34,35)/b17-12-
InChIKeyNLIJWTOIECEFFA-ATVHPVEESA-N
MW472.56 g/mol
LogP4.29
Rot. Bonds3

About 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid

2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid (PubChem CID 118274195) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid
PubChem CID118274195
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Name2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid
SMILESCN1C=C2C(=C(C3=CCN(C4CCC(=CC(=O)O)CC4)CC3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C28H29FN4O2/c1-32-15-23(18-8-10-33(11-9-18)21-5-2-17(3-6-21)12-26(34)35)28-24(16-32)22-14-20(29)13-19-4-7-25(27(19)22)30-31-28/h4,7-8,12-14,16,21,31H,2-3,5-6,9-11,15H2,1H3,(H,34,35)/b17-12-
InChIKeyNLIJWTOIECEFFA-ATVHPVEESA-N
XLogP4.29
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid?
The IUPAC name of 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid (CID 118274195) is 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid.
What is the SMILES notation for 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid?
The canonical SMILES for 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid is CN1C=C2C(=C(C3=CCN(C4CCC(=CC(=O)O)CC4)CC3)C1)NN=C1C=Cc3cc(F)cc2c31.
What is the InChIKey of 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid?
The InChIKey is NLIJWTOIECEFFA-ATVHPVEESA-N. The full InChI is InChI=1S/C28H29FN4O2/c1-32-15-23(18-8-10-33(11-9-18)21-5-2-17(3-6-21)12-26(34)35)28-24(16-32)22-14-20(29)13-19-4-7-25(27(19)22)30-31-28/h4,7-8,12-14,16,21,31H,2-3,5-6,9-11,15H2,1H3,(H,34,35)/b17-12-.
What are the key properties of 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid?
2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid has a molecular weight of 472.56 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid is sourced from PubChem (CID 118274195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).