3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide

C26H28N4O4 — CID 123519399

IUPAC3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)OCCO4)C1
InChIInChI=1S/C26H28N4O4/c1-3-22(31)29-12-5-4-9-19(16-29)30-23-20(10-11-21-24(23)34-14-13-33-21)27-26(30)28-25(32)18-8-6-7-17(2)15-18/h3,6-8,10-11,15,19H,1,4-5,9,12-14,16H2,2H3,(H,27,28,32)
InChIKeyRSSDEHZLLZLIMA-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.11
Rot. Bonds4

About 3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide

3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide (PubChem CID 123519399) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
PubChem CID123519399
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)OCCO4)C1
InChIInChI=1S/C26H28N4O4/c1-3-22(31)29-12-5-4-9-19(16-29)30-23-20(10-11-21-24(23)34-14-13-33-21)27-26(30)28-25(32)18-8-6-7-17(2)15-18/h3,6-8,10-11,15,19H,1,4-5,9,12-14,16H2,2H3,(H,27,28,32)
InChIKeyRSSDEHZLLZLIMA-UHFFFAOYSA-N
XLogP4.11
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
CID 126732330
N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 140914012
1-[(3R)-3-[4-[2-(3-methylphenyl)-2-oxoethyl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 159264983
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-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118223719
N-[7-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]benzamide
CID 118223783
N-[9-cyclopropyl-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-oxo-1H-pyridine-4-carboxamide
CID 144927549
tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate
CID 118400791
2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide
CID 123194949
N-[1-(1-methylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 144927580
N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[5-methyl-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118396001
N-[4-chloro-5,8-dimethyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]benzamide;N-[4-chloro-8-methyl-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-8-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g][1,4]benzoxazin-2-yl]benzamide;N-[8-chloro-6-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-4,6-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,4,7-tetraen-5-yl]-3-methylbenzamide;N-[4-methoxy-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[19-methyl-17-[(3R)-1-prop-2-enoylazepan-3-yl]-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.7.0.014,18]nonadeca-1(12),13,15,18-tetraen-16-yl]benzamide
CID 160932419

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide (CID 123519399) is 3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide is C=CC(=O)N1CCCCC(n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)OCCO4)C1.
What is the InChIKey of 3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide?
The InChIKey is RSSDEHZLLZLIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-3-22(31)29-12-5-4-9-19(16-29)30-23-20(10-11-21-24(23)34-14-13-33-21)27-26(30)28-25(32)18-8-6-7-17(2)15-18/h3,6-8,10-11,15,19H,1,4-5,9,12-14,16H2,2H3,(H,27,28,32).
What are the key properties of 3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide?
3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide has a molecular weight of 460.53 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 123519399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).