2-[[5-[3-[[1H-azepin-3-yl(phenyl)methyl]amino]-3-oxopropyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid

C28H28N2O4 — CID 23355400

IUPAC2-[[5-[3-[[1H-azepin-3-yl(phenyl)methyl]amino]-3-oxopropyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC=C2CCC(=O)NC(C1=CNC=CC=C1)c1ccccc1
InChIInChI=1S/C28H28N2O4/c31-26(30-28(21-8-2-1-3-9-21)22-10-4-5-17-29-18-22)16-15-20-11-6-13-24-23(20)12-7-14-25(24)34-19-27(32)33/h1-5,7-12,14,17-18,28-29H,6,13,15-16,19H2,(H,30,31)(H,32,33)
InChIKeyUKPBYJHNKBECBG-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.67
Rot. Bonds9

About 2-[[5-[3-[[1H-azepin-3-yl(phenyl)methyl]amino]-3-oxopropyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[3-[[1H-azepin-3-yl(phenyl)methyl]amino]-3-oxopropyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 23355400) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[[5-[3-[[1H-azepin-3-yl(phenyl)methyl]amino]-3-oxopropyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-[[1H-azepin-3-yl(phenyl)methyl]amino]-3-oxopropyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
PubChem CID23355400
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name2-[[5-[3-[[1H-azepin-3-yl(phenyl)methyl]amino]-3-oxopropyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC=C2CCC(=O)NC(C1=CNC=CC=C1)c1ccccc1
InChIInChI=1S/C28H28N2O4/c31-26(30-28(21-8-2-1-3-9-21)22-10-4-5-17-29-18-22)16-15-20-11-6-13-24-23(20)12-7-14-25(24)34-19-27(32)33/h1-5,7-12,14,17-18,28-29H,6,13,15-16,19H2,(H,30,31)(H,32,33)
InChIKeyUKPBYJHNKBECBG-UHFFFAOYSA-N
XLogP4.67
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[5-[3-[[1H-azepin-3-yl(phenyl)methyl]amino]-3-oxopropyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid with MolForge

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Related Compounds

N-[1H-azepin-3-yl(phenyl)methyl]-3-(3,4-dihydronaphthalen-1-yl)propanamide
CID 19004221
2-[[5-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
CID 19694559
2-[[2-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
CID 86584197
2-[[5-[2-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
CID 57212517
2-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]acetic acid
CID 10110882
2-[[5-(2-methoxyethoxy)-3,4-dihydronaphthalen-1-yl]methyl]propanedioic acid
CID 139978684
2-[[5-[2-(3-benzhydryl-1,2-oxazol-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid
CID 54046583
2-[(2-benzhydryl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
CID 18471097
2-(2,3-dihydro-1H-isoindol-4-yloxy)acetic acid
CID 84664529
2-[[5-[3-(1,2-diphenylethylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355334
N-[(R)-furan-2-yl(phenyl)methyl]-2-(2-phenylphenoxy)acetamide
CID 8928268
2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
CID 18470999

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[[1H-azepin-3-yl(phenyl)methyl]amino]-3-oxopropyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[3-[[1H-azepin-3-yl(phenyl)methyl]amino]-3-oxopropyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (CID 23355400) is 2-[[5-[3-[[1H-azepin-3-yl(phenyl)methyl]amino]-3-oxopropyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[3-[[1H-azepin-3-yl(phenyl)methyl]amino]-3-oxopropyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[3-[[1H-azepin-3-yl(phenyl)methyl]amino]-3-oxopropyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC=C2CCC(=O)NC(C1=CNC=CC=C1)c1ccccc1.
What is the InChIKey of 2-[[5-[3-[[1H-azepin-3-yl(phenyl)methyl]amino]-3-oxopropyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is UKPBYJHNKBECBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c31-26(30-28(21-8-2-1-3-9-21)22-10-4-5-17-29-18-22)16-15-20-11-6-13-24-23(20)12-7-14-25(24)34-19-27(32)33/h1-5,7-12,14,17-18,28-29H,6,13,15-16,19H2,(H,30,31)(H,32,33).
What are the key properties of 2-[[5-[3-[[1H-azepin-3-yl(phenyl)methyl]amino]-3-oxopropyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[3-[[1H-azepin-3-yl(phenyl)methyl]amino]-3-oxopropyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 456.54 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[[1H-azepin-3-yl(phenyl)methyl]amino]-3-oxopropyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 23355400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).