4-[10-[(E)-1-(2-amino-5-fluorophenyl)prop-1-en-2-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylic acid

C25H26FN5O3 — CID 137120317

IUPAC4-[10-[(E)-1-(2-amino-5-fluorophenyl)prop-1-en-2-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylic acid
SMILESCOC1(C(=O)O)CCC(c2nc3c(/C(C)=C/c4cc(F)ccc4N)cnn3c3[nH]ccc23)CC1
InChIInChI=1S/C25H26FN5O3/c1-14(11-16-12-17(26)3-4-20(16)27)19-13-29-31-22-18(7-10-28-22)21(30-23(19)31)15-5-8-25(34-2,9-6-15)24(32)33/h3-4,7,10-13,15,28H,5-6,8-9,27H2,1-2H3,(H,32,33)/b14-11+
InChIKeyNOFMRDHISYSIBY-SDNWHVSQSA-N
MW463.51 g/mol
LogP4.62
Rot. Bonds5

About 4-[10-[(E)-1-(2-amino-5-fluorophenyl)prop-1-en-2-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylic acid

4-[10-[(E)-1-(2-amino-5-fluorophenyl)prop-1-en-2-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylic acid (PubChem CID 137120317) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is 4-[10-[(E)-1-(2-amino-5-fluorophenyl)prop-1-en-2-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[10-[(E)-1-(2-amino-5-fluorophenyl)prop-1-en-2-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylic acid
PubChem CID137120317
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Name4-[10-[(E)-1-(2-amino-5-fluorophenyl)prop-1-en-2-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylic acid
SMILESCOC1(C(=O)O)CCC(c2nc3c(/C(C)=C/c4cc(F)ccc4N)cnn3c3[nH]ccc23)CC1
InChIInChI=1S/C25H26FN5O3/c1-14(11-16-12-17(26)3-4-20(16)27)19-13-29-31-22-18(7-10-28-22)21(30-23(19)31)15-5-8-25(34-2,9-6-15)24(32)33/h3-4,7,10-13,15,28H,5-6,8-9,27H2,1-2H3,(H,32,33)/b14-11+
InChIKeyNOFMRDHISYSIBY-SDNWHVSQSA-N
XLogP4.62
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[10-[(E)-1-(2-amino-5-fluorophenyl)prop-1-en-2-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[10-[(E)-1-(2-amino-5-fluorophenyl)prop-1-en-2-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[10-[(E)-1-(2-amino-5-fluorophenyl)prop-1-en-2-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylic acid (CID 137120317) is 4-[10-[(E)-1-(2-amino-5-fluorophenyl)prop-1-en-2-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[10-[(E)-1-(2-amino-5-fluorophenyl)prop-1-en-2-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[10-[(E)-1-(2-amino-5-fluorophenyl)prop-1-en-2-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylic acid is COC1(C(=O)O)CCC(c2nc3c(/C(C)=C/c4cc(F)ccc4N)cnn3c3[nH]ccc23)CC1.
What is the InChIKey of 4-[10-[(E)-1-(2-amino-5-fluorophenyl)prop-1-en-2-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylic acid?
The InChIKey is NOFMRDHISYSIBY-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H26FN5O3/c1-14(11-16-12-17(26)3-4-20(16)27)19-13-29-31-22-18(7-10-28-22)21(30-23(19)31)15-5-8-25(34-2,9-6-15)24(32)33/h3-4,7,10-13,15,28H,5-6,8-9,27H2,1-2H3,(H,32,33)/b14-11+.
What are the key properties of 4-[10-[(E)-1-(2-amino-5-fluorophenyl)prop-1-en-2-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylic acid?
4-[10-[(E)-1-(2-amino-5-fluorophenyl)prop-1-en-2-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylic acid has a molecular weight of 463.51 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[(E)-1-(2-amino-5-fluorophenyl)prop-1-en-2-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 137120317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).