N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

C26H27F2N5O4 — CID 118400785

IUPACN-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)OCC(F)(F)CO4)C1
InChIInChI=1S/C26H27F2N5O4/c1-3-21(34)32-11-5-4-6-18(13-32)33-22-19(7-8-20-23(22)37-15-26(27,28)14-36-20)30-25(33)31-24(35)17-9-10-29-16(2)12-17/h3,7-10,12,18H,1,4-6,11,13-15H2,2H3,(H,30,31,35)/t18-/m1/s1
InChIKeyCNFCGKDYHRXPIB-GOSISDBHSA-N
MW511.53 g/mol
LogP4.14
Rot. Bonds4

About N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (PubChem CID 118400785) has the molecular formula C26H27F2N5O4 and a molecular weight of 511.53 g/mol. Its IUPAC name is N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
PubChem CID118400785
Molecular FormulaC26H27F2N5O4
Molecular Weight511.53 g/mol
Exact Mass511.20
IUPAC NameN-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)OCC(F)(F)CO4)C1
InChIInChI=1S/C26H27F2N5O4/c1-3-21(34)32-11-5-4-6-18(13-32)33-22-19(7-8-20-23(22)37-15-26(27,28)14-36-20)30-25(33)31-24(35)17-9-10-29-16(2)12-17/h3,7-10,12,18H,1,4-6,11,13-15H2,2H3,(H,30,31,35)/t18-/m1/s1
InChIKeyCNFCGKDYHRXPIB-GOSISDBHSA-N
XLogP4.14
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The IUPAC name of N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (CID 118400785) is N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The canonical SMILES for N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)OCC(F)(F)CO4)C1.
What is the InChIKey of N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The InChIKey is CNFCGKDYHRXPIB-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27F2N5O4/c1-3-21(34)32-11-5-4-6-18(13-32)33-22-19(7-8-20-23(22)37-15-26(27,28)14-36-20)30-25(33)31-24(35)17-9-10-29-16(2)12-17/h3,7-10,12,18H,1,4-6,11,13-15H2,2H3,(H,30,31,35)/t18-/m1/s1.
What are the key properties of N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 118400785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).