N-[5-acetamido-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide

C27H28F2N6O5 — CID 126732461

IUPACN-[5-acetamido-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C(F)F)c3)nc3cc(NC(C)=O)c4c(c32)OCCO4)C1
InChIInChI=1S/C27H28F2N6O5/c1-3-21(37)34-9-5-4-6-17(14-34)35-22-18(13-19(31-15(2)36)23-24(22)40-11-10-39-23)32-27(35)33-26(38)16-7-8-30-20(12-16)25(28)29/h3,7-8,12-13,17,25H,1,4-6,9-11,14H2,2H3,(H,31,36)(H,32,33,38)
InChIKeyMKKVHWGVVVNOMI-UHFFFAOYSA-N
MW554.55 g/mol
LogP4.09
Rot. Bonds6

About N-[5-acetamido-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide

N-[5-acetamido-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide (PubChem CID 126732461) has the molecular formula C27H28F2N6O5 and a molecular weight of 554.55 g/mol. Its IUPAC name is N-[5-acetamido-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-acetamido-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide
PubChem CID126732461
Molecular FormulaC27H28F2N6O5
Molecular Weight554.55 g/mol
Exact Mass554.21
IUPAC NameN-[5-acetamido-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C(F)F)c3)nc3cc(NC(C)=O)c4c(c32)OCCO4)C1
InChIInChI=1S/C27H28F2N6O5/c1-3-21(37)34-9-5-4-6-17(14-34)35-22-18(13-19(31-15(2)36)23-24(22)40-11-10-39-23)32-27(35)33-26(38)16-7-8-30-20(12-16)25(28)29/h3,7-8,12-13,17,25H,1,4-6,9-11,14H2,2H3,(H,31,36)(H,32,33,38)
InChIKeyMKKVHWGVVVNOMI-UHFFFAOYSA-N
XLogP4.09
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[5-acetamido-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[5-acetamido-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide (CID 126732461) is N-[5-acetamido-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-acetamido-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[5-acetamido-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide is C=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C(F)F)c3)nc3cc(NC(C)=O)c4c(c32)OCCO4)C1.
What is the InChIKey of N-[5-acetamido-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide?
The InChIKey is MKKVHWGVVVNOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O5/c1-3-21(37)34-9-5-4-6-17(14-34)35-22-18(13-19(31-15(2)36)23-24(22)40-11-10-39-23)32-27(35)33-26(38)16-7-8-30-20(12-16)25(28)29/h3,7-8,12-13,17,25H,1,4-6,9-11,14H2,2H3,(H,31,36)(H,32,33,38).
What are the key properties of N-[5-acetamido-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide?
N-[5-acetamido-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide has a molecular weight of 554.55 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-acetamido-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 126732461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).