(9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid

C17H16BrN5O3 — CID 121351724

IUPAC(9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCCN2C1
InChIInChI=1S/C17H16BrN5O3/c18-10-5-6-19-14(8-10)21-17(26)23-11-2-1-7-22(9-11)13-4-3-12(16(24)25)20-15(13)23/h3-6,8,11H,1-2,7,9H2,(H,24,25)(H,19,21,26)/t11-/m0/s1
InChIKeyMIGUIWAYLCEEFX-NSHDSACASA-N
MW418.25 g/mol
LogP2.96
Rot. Bonds2

About (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid

(9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid (PubChem CID 121351724) has the molecular formula C17H16BrN5O3 and a molecular weight of 418.25 g/mol. Its IUPAC name is (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid.

Molecular Properties

Compound Name(9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid
PubChem CID121351724
Molecular FormulaC17H16BrN5O3
Molecular Weight418.25 g/mol
Exact Mass417.04
IUPAC Name(9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCCN2C1
InChIInChI=1S/C17H16BrN5O3/c18-10-5-6-19-14(8-10)21-17(26)23-11-2-1-7-22(9-11)13-4-3-12(16(24)25)20-15(13)23/h3-6,8,11H,1-2,7,9H2,(H,24,25)(H,19,21,26)/t11-/m0/s1
InChIKeyMIGUIWAYLCEEFX-NSHDSACASA-N
XLogP2.96
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid?
The IUPAC name of (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid (CID 121351724) is (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid.
What is the SMILES notation for (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid?
The canonical SMILES for (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid is O=C(O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCCN2C1.
What is the InChIKey of (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid?
The InChIKey is MIGUIWAYLCEEFX-NSHDSACASA-N. The full InChI is InChI=1S/C17H16BrN5O3/c18-10-5-6-19-14(8-10)21-17(26)23-11-2-1-7-22(9-11)13-4-3-12(16(24)25)20-15(13)23/h3-6,8,11H,1-2,7,9H2,(H,24,25)(H,19,21,26)/t11-/m0/s1.
What are the key properties of (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid?
(9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid has a molecular weight of 418.25 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid is sourced from PubChem (CID 121351724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).