2-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid

C11H13FN2O2 — CID 84624562

IUPAC2-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid
SMILESO=C(O)CN1CCCNc2c(F)cccc21
InChIInChI=1S/C11H13FN2O2/c12-8-3-1-4-9-11(8)13-5-2-6-14(9)7-10(15)16/h1,3-4,13H,2,5-7H2,(H,15,16)
InChIKeyTUWIVBCTHQZHAK-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.53
Rot. Bonds2

About 2-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid

2-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid (PubChem CID 84624562) has the molecular formula C11H13FN2O2 and a molecular weight of 224.24 g/mol. Its IUPAC name is 2-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid
PubChem CID84624562
Molecular FormulaC11H13FN2O2
Molecular Weight224.24 g/mol
Exact Mass224.10
IUPAC Name2-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid
SMILESO=C(O)CN1CCCNc2c(F)cccc21
InChIInChI=1S/C11H13FN2O2/c12-8-3-1-4-9-11(8)13-5-2-6-14(9)7-10(15)16/h1,3-4,13H,2,5-7H2,(H,15,16)
InChIKeyTUWIVBCTHQZHAK-UHFFFAOYSA-N
XLogP1.53
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid
CID 84629084
1-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone
CID 82395402
3-(6-tert-butyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid
CID 84642307
2-(7-propan-2-yl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid
CID 84633183
2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid
CID 54483331
2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 114065225
2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid
CID 119994270
2-(7-chloro-3,4-dihydro-2H-quinoxalin-1-yl)acetic acid
CID 83850094
2-(7-fluoro-3,4-dihydro-2H-quinoxalin-1-yl)acetic acid
CID 83848758
2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese
CID 140596228
1-(2,3-difluorophenyl)-1,3-diazinan-2-one
CID 115370970
2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
CID 82127963

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid?
The IUPAC name of 2-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid (CID 84624562) is 2-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid.
What is the SMILES notation for 2-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid?
The canonical SMILES for 2-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid is O=C(O)CN1CCCNc2c(F)cccc21.
What is the InChIKey of 2-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid?
The InChIKey is TUWIVBCTHQZHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2/c12-8-3-1-4-9-11(8)13-5-2-6-14(9)7-10(15)16/h1,3-4,13H,2,5-7H2,(H,15,16).
What are the key properties of 2-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid?
2-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid has a molecular weight of 224.24 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid is sourced from PubChem (CID 84624562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).