2-amino-N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]cyclohepta-1,4,6-triene-1-carboxamide

C23H23ClFN3O4 — CID 155264457

IUPAC2-amino-N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]cyclohepta-1,4,6-triene-1-carboxamide
SMILESNC1=C(C(=O)NC2=C3CC(NC(=O)COc4ccc(Cl)c(F)c4)(C3)CC2O)C=CC=CC1
InChIInChI=1S/C23H23ClFN3O4/c24-16-7-6-14(8-17(16)25)32-12-20(30)28-23-9-13(10-23)21(19(29)11-23)27-22(31)15-4-2-1-3-5-18(15)26/h1-4,6-8,19,29H,5,9-12,26H2,(H,27,31)(H,28,30)
InChIKeyBWYLTQPNBAVSCK-UHFFFAOYSA-N
MW459.91 g/mol
LogP2.37
Rot. Bonds6

About 2-amino-N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]cyclohepta-1,4,6-triene-1-carboxamide

2-amino-N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]cyclohepta-1,4,6-triene-1-carboxamide (PubChem CID 155264457) has the molecular formula C23H23ClFN3O4 and a molecular weight of 459.91 g/mol. Its IUPAC name is 2-amino-N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]cyclohepta-1,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name2-amino-N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]cyclohepta-1,4,6-triene-1-carboxamide
PubChem CID155264457
Molecular FormulaC23H23ClFN3O4
Molecular Weight459.91 g/mol
Exact Mass459.14
IUPAC Name2-amino-N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]cyclohepta-1,4,6-triene-1-carboxamide
SMILESNC1=C(C(=O)NC2=C3CC(NC(=O)COc4ccc(Cl)c(F)c4)(C3)CC2O)C=CC=CC1
InChIInChI=1S/C23H23ClFN3O4/c24-16-7-6-14(8-17(16)25)32-12-20(30)28-23-9-13(10-23)21(19(29)11-23)27-22(31)15-4-2-1-3-5-18(15)26/h1-4,6-8,19,29H,5,9-12,26H2,(H,27,31)(H,28,30)
InChIKeyBWYLTQPNBAVSCK-UHFFFAOYSA-N
XLogP2.37
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-amino-N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]cyclohepta-1,4,6-triene-1-carboxamide with MolForge

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Related Compounds

N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide
CID 155264592
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-2-methyl-5-phenylfuran-3-carboxamide
CID 155264963
2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide
CID 155302975
N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyridine-2-carboxamide
CID 155265175
N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-6-(difluoromethyl)pyridine-3-carboxamide
CID 155264640
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 155264543
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-methylpyridine-3-carboxamide
CID 155123605
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,5-dimethylpyrazole-3-carboxamide
CID 155123583

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]cyclohepta-1,4,6-triene-1-carboxamide?
The IUPAC name of 2-amino-N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]cyclohepta-1,4,6-triene-1-carboxamide (CID 155264457) is 2-amino-N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]cyclohepta-1,4,6-triene-1-carboxamide.
What is the SMILES notation for 2-amino-N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]cyclohepta-1,4,6-triene-1-carboxamide?
The canonical SMILES for 2-amino-N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]cyclohepta-1,4,6-triene-1-carboxamide is NC1=C(C(=O)NC2=C3CC(NC(=O)COc4ccc(Cl)c(F)c4)(C3)CC2O)C=CC=CC1.
What is the InChIKey of 2-amino-N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]cyclohepta-1,4,6-triene-1-carboxamide?
The InChIKey is BWYLTQPNBAVSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O4/c24-16-7-6-14(8-17(16)25)32-12-20(30)28-23-9-13(10-23)21(19(29)11-23)27-22(31)15-4-2-1-3-5-18(15)26/h1-4,6-8,19,29H,5,9-12,26H2,(H,27,31)(H,28,30).
What are the key properties of 2-amino-N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]cyclohepta-1,4,6-triene-1-carboxamide?
2-amino-N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]cyclohepta-1,4,6-triene-1-carboxamide has a molecular weight of 459.91 g/mol, XLogP of 2.37, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]cyclohepta-1,4,6-triene-1-carboxamide is sourced from PubChem (CID 155264457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).