2-amino-2-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetic acid

C18H17F2NO3 — CID 83985212

IUPAC2-amino-2-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetic acid
SMILESCOc1ccc2c(c1)CCc1cc(F)c(F)cc1C2C(N)C(=O)O
InChIInChI=1S/C18H17F2NO3/c1-24-11-4-5-12-9(6-11)2-3-10-7-14(19)15(20)8-13(10)16(12)17(21)18(22)23/h4-8,16-17H,2-3,21H2,1H3,(H,22,23)
InChIKeyOHVDKNCLRKGOAB-UHFFFAOYSA-N
MW333.33 g/mol
LogP2.62
Rot. Bonds3

About 2-amino-2-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetic acid

2-amino-2-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetic acid (PubChem CID 83985212) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is 2-amino-2-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetic acid
PubChem CID83985212
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Name2-amino-2-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetic acid
SMILESCOc1ccc2c(c1)CCc1cc(F)c(F)cc1C2C(N)C(=O)O
InChIInChI=1S/C18H17F2NO3/c1-24-11-4-5-12-9(6-11)2-3-10-7-14(19)15(20)8-13(10)16(12)17(21)18(22)23/h4-8,16-17H,2-3,21H2,1H3,(H,22,23)
InChIKeyOHVDKNCLRKGOAB-UHFFFAOYSA-N
XLogP2.62
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-amino-2-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-amino-2-(6-fluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)acetate
CID 83985245
1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanone
CID 83985219
3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid
CID 83985211
1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-amine
CID 83985225
(2S)-2-[(1S)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid;(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 160877367
methyl 6,13-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate
CID 83985276
propan-2-yl 6-fluoro-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate
CID 83985238
3-(6-fluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propanoic acid
CID 83985242
(2S)-2-amino-2-(2-fluoro-5-methoxyphenyl)acetic acid
CID 66510641
6-methoxy-1-phenyl-3,4-dihydro-1H-naphthalen-2-one
CID 10243928
(2R)-2-amino-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 119289450
methyl 2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)butanoate
CID 23529443

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetic acid?
The IUPAC name of 2-amino-2-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetic acid (CID 83985212) is 2-amino-2-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetic acid?
The canonical SMILES for 2-amino-2-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetic acid is COc1ccc2c(c1)CCc1cc(F)c(F)cc1C2C(N)C(=O)O.
What is the InChIKey of 2-amino-2-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetic acid?
The InChIKey is OHVDKNCLRKGOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3/c1-24-11-4-5-12-9(6-11)2-3-10-7-14(19)15(20)8-13(10)16(12)17(21)18(22)23/h4-8,16-17H,2-3,21H2,1H3,(H,22,23).
What are the key properties of 2-amino-2-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetic acid?
2-amino-2-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetic acid has a molecular weight of 333.33 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetic acid is sourced from PubChem (CID 83985212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).