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

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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).