1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrole-3-carboxylic acid

C28H25FN6O3 — CID 89453304

IUPAC1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N[C@H]4CN5CCC4CC5)c3cc2F)c1
InChIInChI=1S/C28H25FN6O3/c29-18-11-17-21(12-23(18)35-10-7-16(13-35)28(37)38)33-27(36)24(26-31-19-3-1-2-4-20(19)32-26)25(17)30-22-14-34-8-5-15(22)6-9-34/h1-4,7,10-13,15,22H,5-6,8-9,14H2,(H,31,32)(H,37,38)(H2,30,33,36)/t22-/m0/s1
InChIKeySDHGPLCIRFSMIU-QFIPXVFZSA-N
MW512.55 g/mol
LogP4.21
Rot. Bonds5

About 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrole-3-carboxylic acid

1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrole-3-carboxylic acid (PubChem CID 89453304) has the molecular formula C28H25FN6O3 and a molecular weight of 512.55 g/mol. Its IUPAC name is 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrole-3-carboxylic acid
PubChem CID89453304
Molecular FormulaC28H25FN6O3
Molecular Weight512.55 g/mol
Exact Mass512.20
IUPAC Name1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N[C@H]4CN5CCC4CC5)c3cc2F)c1
InChIInChI=1S/C28H25FN6O3/c29-18-11-17-21(12-23(18)35-10-7-16(13-35)28(37)38)33-27(36)24(26-31-19-3-1-2-4-20(19)32-26)25(17)30-22-14-34-8-5-15(22)6-9-34/h1-4,7,10-13,15,22H,5-6,8-9,14H2,(H,31,32)(H,37,38)(H2,30,33,36)/t22-/m0/s1
InChIKeySDHGPLCIRFSMIU-QFIPXVFZSA-N
XLogP4.21
TPSA119.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrole-3-carboxylic acid (CID 89453304) is 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrole-3-carboxylic acid is O=C(O)c1ccn(-c2cc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N[C@H]4CN5CCC4CC5)c3cc2F)c1.
What is the InChIKey of 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrole-3-carboxylic acid?
The InChIKey is SDHGPLCIRFSMIU-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H25FN6O3/c29-18-11-17-21(12-23(18)35-10-7-16(13-35)28(37)38)33-27(36)24(26-31-19-3-1-2-4-20(19)32-26)25(17)30-22-14-34-8-5-15(22)6-9-34/h1-4,7,10-13,15,22H,5-6,8-9,14H2,(H,31,32)(H,37,38)(H2,30,33,36)/t22-/m0/s1.
What are the key properties of 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrole-3-carboxylic acid?
1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrole-3-carboxylic acid has a molecular weight of 512.55 g/mol, XLogP of 4.21, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 89453304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).