(2R)-2-(2,5-difluorophenyl)-2-(4-propyl-1,4-diazepan-1-yl)acetic acid

C16H22F2N2O2 — CID 99973199

IUPAC(2R)-2-(2,5-difluorophenyl)-2-(4-propyl-1,4-diazepan-1-yl)acetic acid
SMILESCCCN1CCCN([C@@H](C(=O)O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C16H22F2N2O2/c1-2-6-19-7-3-8-20(10-9-19)15(16(21)22)13-11-12(17)4-5-14(13)18/h4-5,11,15H,2-3,6-10H2,1H3,(H,21,22)/t15-/m1/s1
InChIKeyXBFYFENCKAMAFP-OAHLLOKOSA-N
MW312.36 g/mol
LogP2.51
Rot. Bonds5

About (2R)-2-(2,5-difluorophenyl)-2-(4-propyl-1,4-diazepan-1-yl)acetic acid

(2R)-2-(2,5-difluorophenyl)-2-(4-propyl-1,4-diazepan-1-yl)acetic acid (PubChem CID 99973199) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is (2R)-2-(2,5-difluorophenyl)-2-(4-propyl-1,4-diazepan-1-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-(2,5-difluorophenyl)-2-(4-propyl-1,4-diazepan-1-yl)acetic acid
PubChem CID99973199
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name(2R)-2-(2,5-difluorophenyl)-2-(4-propyl-1,4-diazepan-1-yl)acetic acid
SMILESCCCN1CCCN([C@@H](C(=O)O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C16H22F2N2O2/c1-2-6-19-7-3-8-20(10-9-19)15(16(21)22)13-11-12(17)4-5-14(13)18/h4-5,11,15H,2-3,6-10H2,1H3,(H,21,22)/t15-/m1/s1
InChIKeyXBFYFENCKAMAFP-OAHLLOKOSA-N
XLogP2.51
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,5-difluorophenyl)-2-(4-propyl-1,4-diazepan-1-yl)acetic acid?
The IUPAC name of (2R)-2-(2,5-difluorophenyl)-2-(4-propyl-1,4-diazepan-1-yl)acetic acid (CID 99973199) is (2R)-2-(2,5-difluorophenyl)-2-(4-propyl-1,4-diazepan-1-yl)acetic acid.
What is the SMILES notation for (2R)-2-(2,5-difluorophenyl)-2-(4-propyl-1,4-diazepan-1-yl)acetic acid?
The canonical SMILES for (2R)-2-(2,5-difluorophenyl)-2-(4-propyl-1,4-diazepan-1-yl)acetic acid is CCCN1CCCN([C@@H](C(=O)O)c2cc(F)ccc2F)CC1.
What is the InChIKey of (2R)-2-(2,5-difluorophenyl)-2-(4-propyl-1,4-diazepan-1-yl)acetic acid?
The InChIKey is XBFYFENCKAMAFP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-2-6-19-7-3-8-20(10-9-19)15(16(21)22)13-11-12(17)4-5-14(13)18/h4-5,11,15H,2-3,6-10H2,1H3,(H,21,22)/t15-/m1/s1.
What are the key properties of (2R)-2-(2,5-difluorophenyl)-2-(4-propyl-1,4-diazepan-1-yl)acetic acid?
(2R)-2-(2,5-difluorophenyl)-2-(4-propyl-1,4-diazepan-1-yl)acetic acid has a molecular weight of 312.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,5-difluorophenyl)-2-(4-propyl-1,4-diazepan-1-yl)acetic acid is sourced from PubChem (CID 99973199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).