N-[[(1R,8R,9S)-11-(6-chloroquinolin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;formic acid

C24H25ClN4O4 — CID 171710802

IUPACN-[[(1R,8R,9S)-11-(6-chloroquinolin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;formic acid
SMILESCC(=O)NC[C@H]1[C@H]2C[C@H](CN(c3ccnc4ccc(Cl)cc34)C2)c2cccc(=O)n21.O=CO
InChIInChI=1S/C23H23ClN4O2.CH2O2/c1-14(29)26-11-22-16-9-15(20-3-2-4-23(30)28(20)22)12-27(13-16)21-7-8-25-19-6-5-17(24)10-18(19)21;2-1-3/h2-8,10,15-16,22H,9,11-13H2,1H3,(H,26,29);1H,(H,2,3)/t15-,16+,22+;/m1./s1
InChIKeyQWUBVEBVJKNIQJ-QJMBPBJNSA-N
MW468.94 g/mol
LogP3.05
Rot. Bonds3

About N-[[(1R,8R,9S)-11-(6-chloroquinolin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;formic acid

N-[[(1R,8R,9S)-11-(6-chloroquinolin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;formic acid (PubChem CID 171710802) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is N-[[(1R,8R,9S)-11-(6-chloroquinolin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;formic acid.

Molecular Properties

Compound NameN-[[(1R,8R,9S)-11-(6-chloroquinolin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;formic acid
PubChem CID171710802
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC NameN-[[(1R,8R,9S)-11-(6-chloroquinolin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;formic acid
SMILESCC(=O)NC[C@H]1[C@H]2C[C@H](CN(c3ccnc4ccc(Cl)cc34)C2)c2cccc(=O)n21.O=CO
InChIInChI=1S/C23H23ClN4O2.CH2O2/c1-14(29)26-11-22-16-9-15(20-3-2-4-23(30)28(20)22)12-27(13-16)21-7-8-25-19-6-5-17(24)10-18(19)21;2-1-3/h2-8,10,15-16,22H,9,11-13H2,1H3,(H,26,29);1H,(H,2,3)/t15-,16+,22+;/m1./s1
InChIKeyQWUBVEBVJKNIQJ-QJMBPBJNSA-N
XLogP3.05
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[[(1R,8R,9S)-11-(6-chloroquinolin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,8R,9S)-11-(6-chloroquinolin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;formic acid?
The IUPAC name of N-[[(1R,8R,9S)-11-(6-chloroquinolin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;formic acid (CID 171710802) is N-[[(1R,8R,9S)-11-(6-chloroquinolin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;formic acid.
What is the SMILES notation for N-[[(1R,8R,9S)-11-(6-chloroquinolin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;formic acid?
The canonical SMILES for N-[[(1R,8R,9S)-11-(6-chloroquinolin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;formic acid is CC(=O)NC[C@H]1[C@H]2C[C@H](CN(c3ccnc4ccc(Cl)cc34)C2)c2cccc(=O)n21.O=CO.
What is the InChIKey of N-[[(1R,8R,9S)-11-(6-chloroquinolin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;formic acid?
The InChIKey is QWUBVEBVJKNIQJ-QJMBPBJNSA-N. The full InChI is InChI=1S/C23H23ClN4O2.CH2O2/c1-14(29)26-11-22-16-9-15(20-3-2-4-23(30)28(20)22)12-27(13-16)21-7-8-25-19-6-5-17(24)10-18(19)21;2-1-3/h2-8,10,15-16,22H,9,11-13H2,1H3,(H,26,29);1H,(H,2,3)/t15-,16+,22+;/m1./s1.
What are the key properties of N-[[(1R,8R,9S)-11-(6-chloroquinolin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;formic acid?
N-[[(1R,8R,9S)-11-(6-chloroquinolin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;formic acid has a molecular weight of 468.94 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,8R,9S)-11-(6-chloroquinolin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;formic acid is sourced from PubChem (CID 171710802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).