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

C25H26N4O4 — CID 126732330

IUPACN-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3ccc4c(c32)OCCO4)C1
InChIInChI=1S/C25H26N4O4/c1-2-21(30)28-13-7-6-10-18(16-28)29-22-19(11-12-20-23(22)33-15-14-32-20)26-25(29)27-24(31)17-8-4-3-5-9-17/h2-5,8-9,11-12,18H,1,6-7,10,13-16H2,(H,26,27,31)/t18-/m1/s1
InChIKeyQIHSFDGRPFAMIT-GOSISDBHSA-N
MW446.51 g/mol
LogP3.80
Rot. Bonds4

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

N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide (PubChem CID 126732330) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
PubChem CID126732330
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC NameN-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3ccc4c(c32)OCCO4)C1
InChIInChI=1S/C25H26N4O4/c1-2-21(30)28-13-7-6-10-18(16-28)29-22-19(11-12-20-23(22)33-15-14-32-20)26-25(29)27-24(31)17-8-4-3-5-9-17/h2-5,8-9,11-12,18H,1,6-7,10,13-16H2,(H,26,27,31)/t18-/m1/s1
InChIKeyQIHSFDGRPFAMIT-GOSISDBHSA-N
XLogP3.80
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.80
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

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
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
N-[7-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]benzamide
CID 118223783
N-[7-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]benzamide
CID 118223637
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
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-6-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]benzamide
CID 135157934
N-[4-chloro-7,7-difluoro-9-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide
CID 118400789
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
N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118223719
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
N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide
CID 123539475

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide?
The IUPAC name of N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide (CID 126732330) is N-[1-[(3R)-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 N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide?
The canonical SMILES for N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3ccc4c(c32)OCCO4)C1.
What is the InChIKey of N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide?
The InChIKey is QIHSFDGRPFAMIT-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-2-21(30)28-13-7-6-10-18(16-28)29-22-19(11-12-20-23(22)33-15-14-32-20)26-25(29)27-24(31)17-8-4-3-5-9-17/h2-5,8-9,11-12,18H,1,6-7,10,13-16H2,(H,26,27,31)/t18-/m1/s1.
What are the key properties of N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide?
N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide has a molecular weight of 446.51 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126732330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).