4-carbamoyl-1-[2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-8-carboxylic acid

C28H26FN5O4 — CID 122608567

IUPAC4-carbamoyl-1-[2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESNC(=O)c1cnc(N2CCCC3(CCCN(c4ccc(F)cc4)C3=O)C2)c2c1[nH]c1ccc(C(=O)O)cc12
InChIInChI=1S/C28H26FN5O4/c29-17-4-6-18(7-5-17)34-12-2-10-28(27(34)38)9-1-11-33(15-28)25-22-19-13-16(26(36)37)3-8-21(19)32-23(22)20(14-31-25)24(30)35/h3-8,13-14,32H,1-2,9-12,15H2,(H2,30,35)(H,36,37)
InChIKeyGQZQMVFHRHQJEK-UHFFFAOYSA-N
MW515.55 g/mol
LogP4.07
Rot. Bonds4

About 4-carbamoyl-1-[2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-8-carboxylic acid

4-carbamoyl-1-[2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 122608567) has the molecular formula C28H26FN5O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is 4-carbamoyl-1-[2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name4-carbamoyl-1-[2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-8-carboxylic acid
PubChem CID122608567
Molecular FormulaC28H26FN5O4
Molecular Weight515.55 g/mol
Exact Mass515.20
IUPAC Name4-carbamoyl-1-[2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESNC(=O)c1cnc(N2CCCC3(CCCN(c4ccc(F)cc4)C3=O)C2)c2c1[nH]c1ccc(C(=O)O)cc12
InChIInChI=1S/C28H26FN5O4/c29-17-4-6-18(7-5-17)34-12-2-10-28(27(34)38)9-1-11-33(15-28)25-22-19-13-16(26(36)37)3-8-21(19)32-23(22)20(14-31-25)24(30)35/h3-8,13-14,32H,1-2,9-12,15H2,(H2,30,35)(H,36,37)
InChIKeyGQZQMVFHRHQJEK-UHFFFAOYSA-N
XLogP4.07
TPSA132.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-carbamoyl-1-[2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 4-carbamoyl-1-[2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-8-carboxylic acid (CID 122608567) is 4-carbamoyl-1-[2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 4-carbamoyl-1-[2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 4-carbamoyl-1-[2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-8-carboxylic acid is NC(=O)c1cnc(N2CCCC3(CCCN(c4ccc(F)cc4)C3=O)C2)c2c1[nH]c1ccc(C(=O)O)cc12.
What is the InChIKey of 4-carbamoyl-1-[2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is GQZQMVFHRHQJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O4/c29-17-4-6-18(7-5-17)34-12-2-10-28(27(34)38)9-1-11-33(15-28)25-22-19-13-16(26(36)37)3-8-21(19)32-23(22)20(14-31-25)24(30)35/h3-8,13-14,32H,1-2,9-12,15H2,(H2,30,35)(H,36,37).
What are the key properties of 4-carbamoyl-1-[2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-8-carboxylic acid?
4-carbamoyl-1-[2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 515.55 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoyl-1-[2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 122608567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).