2-[6-carbamoyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H27FN2O5 — CID 78137338

IUPAC2-[6-carbamoyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(C(OC(C)(C)C)C(=O)O)c(-c2ccc3c4c(ccnc24)CCO3)c2ccc(C(N)=O)cc2c1F
InChIInChI=1S/C29H27FN2O5/c1-14-21(26(28(34)35)37-29(2,3)4)23(17-6-5-16(27(31)33)13-19(17)24(14)30)18-7-8-20-22-15(10-12-36-20)9-11-32-25(18)22/h5-9,11,13,26H,10,12H2,1-4H3,(H2,31,33)(H,34,35)
InChIKeyDOSCWTNOZVBYHR-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.48
Rot. Bonds5

About 2-[6-carbamoyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[6-carbamoyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 78137338) has the molecular formula C29H27FN2O5 and a molecular weight of 502.54 g/mol. Its IUPAC name is 2-[6-carbamoyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[6-carbamoyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID78137338
Molecular FormulaC29H27FN2O5
Molecular Weight502.54 g/mol
Exact Mass502.19
IUPAC Name2-[6-carbamoyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(C(OC(C)(C)C)C(=O)O)c(-c2ccc3c4c(ccnc24)CCO3)c2ccc(C(N)=O)cc2c1F
InChIInChI=1S/C29H27FN2O5/c1-14-21(26(28(34)35)37-29(2,3)4)23(17-6-5-16(27(31)33)13-19(17)24(14)30)18-7-8-20-22-15(10-12-36-20)9-11-32-25(18)22/h5-9,11,13,26H,10,12H2,1-4H3,(H2,31,33)(H,34,35)
InChIKeyDOSCWTNOZVBYHR-UHFFFAOYSA-N
XLogP5.48
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-carbamoyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-carbamoyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[6-carbamoyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 78137338) is 2-[6-carbamoyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[6-carbamoyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[6-carbamoyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(C(OC(C)(C)C)C(=O)O)c(-c2ccc3c4c(ccnc24)CCO3)c2ccc(C(N)=O)cc2c1F.
What is the InChIKey of 2-[6-carbamoyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DOSCWTNOZVBYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O5/c1-14-21(26(28(34)35)37-29(2,3)4)23(17-6-5-16(27(31)33)13-19(17)24(14)30)18-7-8-20-22-15(10-12-36-20)9-11-32-25(18)22/h5-9,11,13,26H,10,12H2,1-4H3,(H2,31,33)(H,34,35).
What are the key properties of 2-[6-carbamoyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[6-carbamoyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 502.54 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-carbamoyl-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 78137338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).