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

C26H25F3N4O4 — CID 118400707

IUPACN-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3ccc4c(c32)OCCO4)C1
InChIInChI=1S/C26H25F3N4O4/c1-2-21(34)32-11-4-3-8-18(15-32)33-22-19(9-10-20-23(22)37-13-12-36-20)30-25(33)31-24(35)16-6-5-7-17(14-16)26(27,28)29/h2,5-7,9-10,14,18H,1,3-4,8,11-13,15H2,(H,30,31,35)/t18-/m1/s1
InChIKeyGZGGWZCNYNEAHG-GOSISDBHSA-N
MW514.50 g/mol
LogP4.82
Rot. Bonds4

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

N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 118400707) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 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]-3-(trifluoromethyl)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]-3-(trifluoromethyl)benzamide
PubChem CID118400707
Molecular FormulaC26H25F3N4O4
Molecular Weight514.50 g/mol
Exact Mass514.18
IUPAC NameN-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3ccc4c(c32)OCCO4)C1
InChIInChI=1S/C26H25F3N4O4/c1-2-21(34)32-11-4-3-8-18(15-32)33-22-19(9-10-20-23(22)37-13-12-36-20)30-25(33)31-24(35)16-6-5-7-17(14-16)26(27,28)29/h2,5-7,9-10,14,18H,1,3-4,8,11-13,15H2,(H,30,31,35)/t18-/m1/s1
InChIKeyGZGGWZCNYNEAHG-GOSISDBHSA-N
XLogP4.82
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.82
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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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]-3-(trifluoromethyl)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]-3-(trifluoromethyl)benzamide (CID 118400707) is N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-(trifluoromethyl)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]-3-(trifluoromethyl)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]-3-(trifluoromethyl)benzamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)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]-3-(trifluoromethyl)benzamide?
The InChIKey is GZGGWZCNYNEAHG-GOSISDBHSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-2-21(34)32-11-4-3-8-18(15-32)33-22-19(9-10-20-23(22)37-13-12-36-20)30-25(33)31-24(35)16-6-5-7-17(14-16)26(27,28)29/h2,5-7,9-10,14,18H,1,3-4,8,11-13,15H2,(H,30,31,35)/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]-3-(trifluoromethyl)benzamide?
N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 514.50 g/mol, XLogP of 4.82, 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]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118400707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).