2-[4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid

C24H18FNO3 — CID 129162966

IUPAC2-[4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc2c1F
InChIInChI=1S/C24H18FNO3/c1-13-18(12-20(27)28)22(15-4-2-3-5-16(15)23(13)25)17-6-7-19-21-14(9-11-29-19)8-10-26-24(17)21/h2-8,10H,9,11-12H2,1H3,(H,27,28)
InChIKeySDMDYEWQRVQCTE-UHFFFAOYSA-N
MW387.41 g/mol
LogP5.06
Rot. Bonds3

About 2-[4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid

2-[4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid (PubChem CID 129162966) has the molecular formula C24H18FNO3 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-[4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid
PubChem CID129162966
Molecular FormulaC24H18FNO3
Molecular Weight387.41 g/mol
Exact Mass387.13
IUPAC Name2-[4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc2c1F
InChIInChI=1S/C24H18FNO3/c1-13-18(12-20(27)28)22(15-4-2-3-5-16(15)23(13)25)17-6-7-19-21-14(9-11-29-19)8-10-26-24(17)21/h2-8,10H,9,11-12H2,1H3,(H,27,28)
InChIKeySDMDYEWQRVQCTE-UHFFFAOYSA-N
XLogP5.06
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid (CID 129162966) is 2-[4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc2c1F.
What is the InChIKey of 2-[4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid?
The InChIKey is SDMDYEWQRVQCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO3/c1-13-18(12-20(27)28)22(15-4-2-3-5-16(15)23(13)25)17-6-7-19-21-14(9-11-29-19)8-10-26-24(17)21/h2-8,10H,9,11-12H2,1H3,(H,27,28).
What are the key properties of 2-[4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid?
2-[4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid has a molecular weight of 387.41 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid is sourced from PubChem (CID 129162966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).