N-[8,8-difluoro-10-methyl-1-[1-(4-piperidin-1-ylbut-2-enoyl)azepan-3-yl]-7,9-dihydroimidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide

C33H40F2N6O3 — CID 123432807

IUPACN-[8,8-difluoro-10-methyl-1-[1-(4-piperidin-1-ylbut-2-enoyl)azepan-3-yl]-7,9-dihydroimidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide
SMILESCN1CC(F)(F)COc2ccc3nc(NC(=O)c4ccccc4)n(C4CCCCN(C(=O)C=CCN5CCCCC5)C4)c3c21
InChIInChI=1S/C33H40F2N6O3/c1-38-22-33(34,35)23-44-27-16-15-26-29(30(27)38)41(32(36-26)37-31(43)24-11-4-2-5-12-24)25-13-6-9-20-40(21-25)28(42)14-10-19-39-17-7-3-8-18-39/h2,4-5,10-12,14-16,25H,3,6-9,13,17-23H2,1H3,(H,36,37,43)
InChIKeyBPRLWKRFNRZVCO-UHFFFAOYSA-N
MW606.72 g/mol
LogP5.35
Rot. Bonds6

About N-[8,8-difluoro-10-methyl-1-[1-(4-piperidin-1-ylbut-2-enoyl)azepan-3-yl]-7,9-dihydroimidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide

N-[8,8-difluoro-10-methyl-1-[1-(4-piperidin-1-ylbut-2-enoyl)azepan-3-yl]-7,9-dihydroimidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide (PubChem CID 123432807) has the molecular formula C33H40F2N6O3 and a molecular weight of 606.72 g/mol. Its IUPAC name is N-[8,8-difluoro-10-methyl-1-[1-(4-piperidin-1-ylbut-2-enoyl)azepan-3-yl]-7,9-dihydroimidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide.

Molecular Properties

Compound NameN-[8,8-difluoro-10-methyl-1-[1-(4-piperidin-1-ylbut-2-enoyl)azepan-3-yl]-7,9-dihydroimidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide
PubChem CID123432807
Molecular FormulaC33H40F2N6O3
Molecular Weight606.72 g/mol
Exact Mass606.31
IUPAC NameN-[8,8-difluoro-10-methyl-1-[1-(4-piperidin-1-ylbut-2-enoyl)azepan-3-yl]-7,9-dihydroimidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide
SMILESCN1CC(F)(F)COc2ccc3nc(NC(=O)c4ccccc4)n(C4CCCCN(C(=O)C=CCN5CCCCC5)C4)c3c21
InChIInChI=1S/C33H40F2N6O3/c1-38-22-33(34,35)23-44-27-16-15-26-29(30(27)38)41(32(36-26)37-31(43)24-11-4-2-5-12-24)25-13-6-9-20-40(21-25)28(42)14-10-19-39-17-7-3-8-18-39/h2,4-5,10-12,14-16,25H,3,6-9,13,17-23H2,1H3,(H,36,37,43)
InChIKeyBPRLWKRFNRZVCO-UHFFFAOYSA-N
XLogP5.35
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[8,8-difluoro-10-methyl-1-[1-(4-piperidin-1-ylbut-2-enoyl)azepan-3-yl]-7,9-dihydroimidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide with MolForge

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Related Compounds

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one
CID 45487307
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CID 66562692
US11111233, Example 49
CID 134228519
3-fluoro-N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]benzamide
CID 44143061
Methyl 4-[5-ethoxy-1-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzimidazol-2-yl]-2,2-dimethylbutanoate
CID 162651442
N-(7-methoxy-4-morpholin-4-yl-1H-benzimidazol-2-yl)-3-morpholin-4-ylbenzamide
CID 162661314
N-cyclopropyl-2-methyl-4-[6-(4-morpholin-4-ylphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide
CID 66563079
4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N-ethyl-2-methylbenzamide
CID 66563521
4-[[4-(3H-benzimidazol-5-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 68199553
(S)-5-(4-((2-amino-1-cyclopropyl-2-oxoethyl)amino)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-1-yl)-2-fluorobenzamide
CID 126700683
(S)-4-(4-((2-amino-1-cyclopropyl-2-oxoethyl)amino)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-1-yl)-2-fluorobenzamide
CID 126701267
N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]benzamide
CID 44143051

Frequently Asked Questions

What is the IUPAC name of N-[8,8-difluoro-10-methyl-1-[1-(4-piperidin-1-ylbut-2-enoyl)azepan-3-yl]-7,9-dihydroimidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide?
The IUPAC name of N-[8,8-difluoro-10-methyl-1-[1-(4-piperidin-1-ylbut-2-enoyl)azepan-3-yl]-7,9-dihydroimidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide (CID 123432807) is N-[8,8-difluoro-10-methyl-1-[1-(4-piperidin-1-ylbut-2-enoyl)azepan-3-yl]-7,9-dihydroimidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide.
What is the SMILES notation for N-[8,8-difluoro-10-methyl-1-[1-(4-piperidin-1-ylbut-2-enoyl)azepan-3-yl]-7,9-dihydroimidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide?
The canonical SMILES for N-[8,8-difluoro-10-methyl-1-[1-(4-piperidin-1-ylbut-2-enoyl)azepan-3-yl]-7,9-dihydroimidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide is CN1CC(F)(F)COc2ccc3nc(NC(=O)c4ccccc4)n(C4CCCCN(C(=O)C=CCN5CCCCC5)C4)c3c21.
What is the InChIKey of N-[8,8-difluoro-10-methyl-1-[1-(4-piperidin-1-ylbut-2-enoyl)azepan-3-yl]-7,9-dihydroimidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide?
The InChIKey is BPRLWKRFNRZVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N6O3/c1-38-22-33(34,35)23-44-27-16-15-26-29(30(27)38)41(32(36-26)37-31(43)24-11-4-2-5-12-24)25-13-6-9-20-40(21-25)28(42)14-10-19-39-17-7-3-8-18-39/h2,4-5,10-12,14-16,25H,3,6-9,13,17-23H2,1H3,(H,36,37,43).
What are the key properties of N-[8,8-difluoro-10-methyl-1-[1-(4-piperidin-1-ylbut-2-enoyl)azepan-3-yl]-7,9-dihydroimidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide?
N-[8,8-difluoro-10-methyl-1-[1-(4-piperidin-1-ylbut-2-enoyl)azepan-3-yl]-7,9-dihydroimidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide has a molecular weight of 606.72 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8,8-difluoro-10-methyl-1-[1-(4-piperidin-1-ylbut-2-enoyl)azepan-3-yl]-7,9-dihydroimidazo[4,5-g][1,5]benzoxazepin-2-yl]benzamide is sourced from PubChem (CID 123432807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).