(2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C28H29FN4O4 — CID 139225539

IUPAC(2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCCCn1c(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)nc2ccccc21
InChIInChI=1S/C28H29FN4O4/c1-3-10-32-22-7-5-4-6-21(22)30-27(32)17-8-11-31(12-9-17)24-20(29)13-18-23-26(24)37-15-16(2)33(23)14-19(25(18)34)28(35)36/h4-7,13-14,16-17H,3,8-12,15H2,1-2H3,(H,35,36)/t16-/m0/s1
InChIKeyLUKXAUUVNPQDLN-INIZCTEOSA-N
MW504.56 g/mol
LogP4.94
Rot. Bonds5

About (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 139225539) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID139225539
Molecular FormulaC28H29FN4O4
Molecular Weight504.56 g/mol
Exact Mass504.22
IUPAC Name(2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCCCn1c(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)nc2ccccc21
InChIInChI=1S/C28H29FN4O4/c1-3-10-32-22-7-5-4-6-21(22)30-27(32)17-8-11-31(12-9-17)24-20(29)13-18-23-26(24)37-15-16(2)33(23)14-19(25(18)34)28(35)36/h4-7,13-14,16-17H,3,8-12,15H2,1-2H3,(H,35,36)/t16-/m0/s1
InChIKeyLUKXAUUVNPQDLN-INIZCTEOSA-N
XLogP4.94
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 139225539) is (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.
What is the SMILES notation for (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CCCn1c(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)nc2ccccc21.
What is the InChIKey of (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is LUKXAUUVNPQDLN-INIZCTEOSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-3-10-32-22-7-5-4-6-21(22)30-27(32)17-8-11-31(12-9-17)24-20(29)13-18-23-26(24)37-15-16(2)33(23)14-19(25(18)34)28(35)36/h4-7,13-14,16-17H,3,8-12,15H2,1-2H3,(H,35,36)/t16-/m0/s1.
What are the key properties of (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
(2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 504.56 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 139225539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).