2-(2-fluoro-6-propan-2-yloxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid

C17H25FN2O3 — CID 72868277

IUPAC2-(2-fluoro-6-propan-2-yloxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid
SMILESCC(C)Oc1cccc(F)c1C(C(=O)O)N1CCCN(C)CC1
InChIInChI=1S/C17H25FN2O3/c1-12(2)23-14-7-4-6-13(18)15(14)16(17(21)22)20-9-5-8-19(3)10-11-20/h4,6-7,12,16H,5,8-11H2,1-3H3,(H,21,22)
InChIKeyMBYADTFKMJDILZ-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.38
Rot. Bonds5

About 2-(2-fluoro-6-propan-2-yloxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid

2-(2-fluoro-6-propan-2-yloxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid (PubChem CID 72868277) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-(2-fluoro-6-propan-2-yloxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-fluoro-6-propan-2-yloxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid
PubChem CID72868277
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Name2-(2-fluoro-6-propan-2-yloxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid
SMILESCC(C)Oc1cccc(F)c1C(C(=O)O)N1CCCN(C)CC1
InChIInChI=1S/C17H25FN2O3/c1-12(2)23-14-7-4-6-13(18)15(14)16(17(21)22)20-9-5-8-19(3)10-11-20/h4,6-7,12,16H,5,8-11H2,1-3H3,(H,21,22)
InChIKeyMBYADTFKMJDILZ-UHFFFAOYSA-N
XLogP2.38
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6-propan-2-yloxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid?
The IUPAC name of 2-(2-fluoro-6-propan-2-yloxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid (CID 72868277) is 2-(2-fluoro-6-propan-2-yloxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid.
What is the SMILES notation for 2-(2-fluoro-6-propan-2-yloxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid?
The canonical SMILES for 2-(2-fluoro-6-propan-2-yloxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid is CC(C)Oc1cccc(F)c1C(C(=O)O)N1CCCN(C)CC1.
What is the InChIKey of 2-(2-fluoro-6-propan-2-yloxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid?
The InChIKey is MBYADTFKMJDILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-12(2)23-14-7-4-6-13(18)15(14)16(17(21)22)20-9-5-8-19(3)10-11-20/h4,6-7,12,16H,5,8-11H2,1-3H3,(H,21,22).
What are the key properties of 2-(2-fluoro-6-propan-2-yloxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid?
2-(2-fluoro-6-propan-2-yloxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid has a molecular weight of 324.40 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-6-propan-2-yloxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid is sourced from PubChem (CID 72868277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).