(2S)-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 71621997

IUPAC(2S)-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
SMILESCc1c([C@H](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)/t26-/m0/s1
InChIKeyDOSCWTNOZVBYHR-SANMLTNESA-N
MW502.54 g/mol
LogP5.48
Rot. Bonds5

About (2S)-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

(2S)-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 71621997) has the molecular formula C29H27FN2O5 and a molecular weight of 502.54 g/mol. Its IUPAC name is (2S)-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 Name(2S)-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 CID71621997
Molecular FormulaC29H27FN2O5
Molecular Weight502.54 g/mol
Exact Mass502.19
IUPAC Name(2S)-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
SMILESCc1c([C@H](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)/t26-/m0/s1
InChIKeyDOSCWTNOZVBYHR-SANMLTNESA-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 (2S)-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-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 71621997) is (2S)-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 (2S)-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 (2S)-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@H](OC(C)(C)C)C(=O)O)c(-c2ccc3c4c(ccnc24)CCO3)c2ccc(C(N)=O)cc2c1F.
What is the InChIKey of (2S)-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-SANMLTNESA-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)/t26-/m0/s1.
What are the key properties of (2S)-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?
(2S)-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 (2S)-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 71621997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).