N-[9-chloro-7-oxo-1-(1-prop-2-enoylazepan-3-yl)-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide

C25H25ClN6O4 — CID 144927533

IUPACN-[9-chloro-7-oxo-1-(1-prop-2-enoylazepan-3-yl)-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C)c3)nc3cc4c(c(Cl)c32)NC(=O)CO4)C1
InChIInChI=1S/C25H25ClN6O4/c1-3-20(34)31-9-5-4-6-16(12-31)32-23-17(11-18-22(21(23)26)29-19(33)13-36-18)28-25(32)30-24(35)15-7-8-27-14(2)10-15/h3,7-8,10-11,16H,1,4-6,9,12-13H2,2H3,(H,29,33)(H,28,30,35)
InChIKeyQCVHZCOACPQNDL-UHFFFAOYSA-N
MW508.97 g/mol
LogP3.72
Rot. Bonds4

About N-[9-chloro-7-oxo-1-(1-prop-2-enoylazepan-3-yl)-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide

N-[9-chloro-7-oxo-1-(1-prop-2-enoylazepan-3-yl)-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide (PubChem CID 144927533) has the molecular formula C25H25ClN6O4 and a molecular weight of 508.97 g/mol. Its IUPAC name is N-[9-chloro-7-oxo-1-(1-prop-2-enoylazepan-3-yl)-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[9-chloro-7-oxo-1-(1-prop-2-enoylazepan-3-yl)-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide
PubChem CID144927533
Molecular FormulaC25H25ClN6O4
Molecular Weight508.97 g/mol
Exact Mass508.16
IUPAC NameN-[9-chloro-7-oxo-1-(1-prop-2-enoylazepan-3-yl)-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C)c3)nc3cc4c(c(Cl)c32)NC(=O)CO4)C1
InChIInChI=1S/C25H25ClN6O4/c1-3-20(34)31-9-5-4-6-16(12-31)32-23-17(11-18-22(21(23)26)29-19(33)13-36-18)28-25(32)30-24(35)15-7-8-27-14(2)10-15/h3,7-8,10-11,16H,1,4-6,9,12-13H2,2H3,(H,29,33)(H,28,30,35)
InChIKeyQCVHZCOACPQNDL-UHFFFAOYSA-N
XLogP3.72
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.97
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[9-chloro-7-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide
CID 126732131
N-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 158065322
2-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]pyridine-4-carboxamide
CID 129266163
N-[7-chloro-5-(oxan-4-yloxy)-1-[(3S)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 154032220
N-[5-[(3-fluoroazetidin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 118223974
2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide
CID 123194949
N-[7-chloro-5-[[(4S)-6-methylidene-1,3-oxaphosphinan-4-yl]oxy]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 146513059
N-[5-(4-acetylpiperazin-1-yl)-7-(iodomethyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 126732036
N-[7-chloro-5-[(2S)-2,4-dimethylheptyl]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 129299203
N-[1-(1-but-2-enoylazepan-3-yl)-7-chloro-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 140679986
N-[7-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 129290612
N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 140679989

Frequently Asked Questions

What is the IUPAC name of N-[9-chloro-7-oxo-1-(1-prop-2-enoylazepan-3-yl)-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide?
The IUPAC name of N-[9-chloro-7-oxo-1-(1-prop-2-enoylazepan-3-yl)-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide (CID 144927533) is N-[9-chloro-7-oxo-1-(1-prop-2-enoylazepan-3-yl)-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[9-chloro-7-oxo-1-(1-prop-2-enoylazepan-3-yl)-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide?
The canonical SMILES for N-[9-chloro-7-oxo-1-(1-prop-2-enoylazepan-3-yl)-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide is C=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C)c3)nc3cc4c(c(Cl)c32)NC(=O)CO4)C1.
What is the InChIKey of N-[9-chloro-7-oxo-1-(1-prop-2-enoylazepan-3-yl)-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide?
The InChIKey is QCVHZCOACPQNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O4/c1-3-20(34)31-9-5-4-6-16(12-31)32-23-17(11-18-22(21(23)26)29-19(33)13-36-18)28-25(32)30-24(35)15-7-8-27-14(2)10-15/h3,7-8,10-11,16H,1,4-6,9,12-13H2,2H3,(H,29,33)(H,28,30,35).
What are the key properties of N-[9-chloro-7-oxo-1-(1-prop-2-enoylazepan-3-yl)-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide?
N-[9-chloro-7-oxo-1-(1-prop-2-enoylazepan-3-yl)-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide has a molecular weight of 508.97 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-chloro-7-oxo-1-(1-prop-2-enoylazepan-3-yl)-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 144927533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).