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

C26H26F2N4O4 — CID 118400746

IUPAC3-(difluoromethyl)-N-[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)c3cccc(C(F)F)c3)nc3ccc4c(c32)OCCO4)C1
InChIInChI=1S/C26H26F2N4O4/c1-2-21(33)31-11-4-3-8-18(15-31)32-22-19(9-10-20-23(22)36-13-12-35-20)29-26(32)30-25(34)17-7-5-6-16(14-17)24(27)28/h2,5-7,9-10,14,18,24H,1,3-4,8,11-13,15H2,(H,29,30,34)/t18-/m1/s1
InChIKeyWIRDNCDMYUXGIN-GOSISDBHSA-N
MW496.51 g/mol
LogP4.74
Rot. Bonds5

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

3-(difluoromethyl)-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide (PubChem CID 118400746) has the molecular formula C26H26F2N4O4 and a molecular weight of 496.51 g/mol. Its IUPAC name is 3-(difluoromethyl)-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 Name3-(difluoromethyl)-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
PubChem CID118400746
Molecular FormulaC26H26F2N4O4
Molecular Weight496.51 g/mol
Exact Mass496.19
IUPAC Name3-(difluoromethyl)-N-[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)c3cccc(C(F)F)c3)nc3ccc4c(c32)OCCO4)C1
InChIInChI=1S/C26H26F2N4O4/c1-2-21(33)31-11-4-3-8-18(15-31)32-22-19(9-10-20-23(22)36-13-12-35-20)29-26(32)30-25(34)17-7-5-6-16(14-17)24(27)28/h2,5-7,9-10,14,18,24H,1,3-4,8,11-13,15H2,(H,29,30,34)/t18-/m1/s1
InChIKeyWIRDNCDMYUXGIN-GOSISDBHSA-N
XLogP4.74
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 54.74
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 3-(difluoromethyl)-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 3-(difluoromethyl)-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide (CID 118400746) is 3-(difluoromethyl)-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 3-(difluoromethyl)-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 3-(difluoromethyl)-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)c3cccc(C(F)F)c3)nc3ccc4c(c32)OCCO4)C1.
What is the InChIKey of 3-(difluoromethyl)-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 WIRDNCDMYUXGIN-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26F2N4O4/c1-2-21(33)31-11-4-3-8-18(15-31)32-22-19(9-10-20-23(22)36-13-12-35-20)29-26(32)30-25(34)17-7-5-6-16(14-17)24(27)28/h2,5-7,9-10,14,18,24H,1,3-4,8,11-13,15H2,(H,29,30,34)/t18-/m1/s1.
What are the key properties of 3-(difluoromethyl)-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-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 496.51 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-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 118400746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).