1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]azepane-4-carboxylic acid

C28H32ClN3O4 — CID 175261171

IUPAC1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]azepane-4-carboxylic acid
SMILESCC(C)C(Oc1ccc2c(c1)OCC(CN1CCCC(C(=O)O)CC1)=C2)c1ccc2n[nH]c(Cl)c2c1
InChIInChI=1S/C28H32ClN3O4/c1-17(2)26(21-6-8-24-23(13-21)27(29)31-30-24)36-22-7-5-20-12-18(16-35-25(20)14-22)15-32-10-3-4-19(9-11-32)28(33)34/h5-8,12-14,17,19,26H,3-4,9-11,15-16H2,1-2H3,(H,30,31)(H,33,34)
InChIKeyDLMXWZRKAWQKRS-UHFFFAOYSA-N
MW510.03 g/mol
LogP5.95
Rot. Bonds7

About 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]azepane-4-carboxylic acid

1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]azepane-4-carboxylic acid (PubChem CID 175261171) has the molecular formula C28H32ClN3O4 and a molecular weight of 510.03 g/mol. Its IUPAC name is 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]azepane-4-carboxylic acid.

Molecular Properties

Compound Name1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]azepane-4-carboxylic acid
PubChem CID175261171
Molecular FormulaC28H32ClN3O4
Molecular Weight510.03 g/mol
Exact Mass509.21
IUPAC Name1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]azepane-4-carboxylic acid
SMILESCC(C)C(Oc1ccc2c(c1)OCC(CN1CCCC(C(=O)O)CC1)=C2)c1ccc2n[nH]c(Cl)c2c1
InChIInChI=1S/C28H32ClN3O4/c1-17(2)26(21-6-8-24-23(13-21)27(29)31-30-24)36-22-7-5-20-12-18(16-35-25(20)14-22)15-32-10-3-4-19(9-11-32)28(33)34/h5-8,12-14,17,19,26H,3-4,9-11,15-16H2,1-2H3,(H,30,31)(H,33,34)
InChIKeyDLMXWZRKAWQKRS-UHFFFAOYSA-N
XLogP5.95
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]azepane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-chloro-7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid
CID 175261181
1-[[1-chloro-6-[(1R)-1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid
CID 90355935
1-[[1-chloro-6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-3-carboxylic acid
CID 90356226
1-[chloro-[6-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 90355998
1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 162330200
(3R)-1-[[7-(methoxymethoxy)-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 67773777
(3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 58438796
1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid
CID 58438697
(3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride
CID 160924298
ethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate
CID 58438895
1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 76786476
ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
CID 89063836

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]azepane-4-carboxylic acid?
The IUPAC name of 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]azepane-4-carboxylic acid (CID 175261171) is 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]azepane-4-carboxylic acid.
What is the SMILES notation for 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]azepane-4-carboxylic acid?
The canonical SMILES for 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]azepane-4-carboxylic acid is CC(C)C(Oc1ccc2c(c1)OCC(CN1CCCC(C(=O)O)CC1)=C2)c1ccc2n[nH]c(Cl)c2c1.
What is the InChIKey of 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]azepane-4-carboxylic acid?
The InChIKey is DLMXWZRKAWQKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O4/c1-17(2)26(21-6-8-24-23(13-21)27(29)31-30-24)36-22-7-5-20-12-18(16-35-25(20)14-22)15-32-10-3-4-19(9-11-32)28(33)34/h5-8,12-14,17,19,26H,3-4,9-11,15-16H2,1-2H3,(H,30,31)(H,33,34).
What are the key properties of 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]azepane-4-carboxylic acid?
1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]azepane-4-carboxylic acid has a molecular weight of 510.03 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]azepane-4-carboxylic acid is sourced from PubChem (CID 175261171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).