methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[hydroxy-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate

C33H32FN3O4 — CID 170056374

IUPACmethyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[hydroxy-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)cc(N(C(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)C(O)c2ccc(-c3ccc4c(cnn4C)c3)cc2)c1
InChIInChI=1S/C33H32FN3O4/c1-36-30-11-10-24(17-26(30)19-35-36)22-6-8-23(9-7-22)32(39)37(33(40)29-16-20-3-5-25(29)13-20)28-15-21(14-27(34)18-28)4-12-31(38)41-2/h4,6-12,14-15,17-20,25,29,32,39H,3,5,13,16H2,1-2H3/b12-4+/t20-,25+,29-,32?/m1/s1
InChIKeyZTZIXLOCOINASW-GNEKLFIOSA-N
MW553.63 g/mol
LogP6.03
Rot. Bonds7

About methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[hydroxy-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate

methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[hydroxy-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate (PubChem CID 170056374) has the molecular formula C33H32FN3O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[hydroxy-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[hydroxy-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
PubChem CID170056374
Molecular FormulaC33H32FN3O4
Molecular Weight553.63 g/mol
Exact Mass553.24
IUPAC Namemethyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[hydroxy-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)cc(N(C(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)C(O)c2ccc(-c3ccc4c(cnn4C)c3)cc2)c1
InChIInChI=1S/C33H32FN3O4/c1-36-30-11-10-24(17-26(30)19-35-36)22-6-8-23(9-7-22)32(39)37(33(40)29-16-20-3-5-25(29)13-20)28-15-21(14-27(34)18-28)4-12-31(38)41-2/h4,6-12,14-15,17-20,25,29,32,39H,3,5,13,16H2,1-2H3/b12-4+/t20-,25+,29-,32?/m1/s1
InChIKeyZTZIXLOCOINASW-GNEKLFIOSA-N
XLogP6.03
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[hydroxy-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[hydroxy-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[hydroxy-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate (CID 170056374) is methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[hydroxy-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[hydroxy-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[hydroxy-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate is COC(=O)/C=C/c1cc(F)cc(N(C(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)C(O)c2ccc(-c3ccc4c(cnn4C)c3)cc2)c1.
What is the InChIKey of methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[hydroxy-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate?
The InChIKey is ZTZIXLOCOINASW-GNEKLFIOSA-N. The full InChI is InChI=1S/C33H32FN3O4/c1-36-30-11-10-24(17-26(30)19-35-36)22-6-8-23(9-7-22)32(39)37(33(40)29-16-20-3-5-25(29)13-20)28-15-21(14-27(34)18-28)4-12-31(38)41-2/h4,6-12,14-15,17-20,25,29,32,39H,3,5,13,16H2,1-2H3/b12-4+/t20-,25+,29-,32?/m1/s1.
What are the key properties of methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[hydroxy-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate?
methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[hydroxy-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate has a molecular weight of 553.63 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[hydroxy-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 170056374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).