N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide

C30H35F2N5O3 — CID 138705064

IUPACN-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide
SMILESCc1c2c(cc3nc(NC(=O)c4ccccc4)n([C@@H]4CCCCN(C/C=C/CN5CCCC5)C4)c13)OC(F)(F)O2
InChIInChI=1S/C30H35F2N5O3/c1-21-26-24(19-25-27(21)40-30(31,32)39-25)33-29(34-28(38)22-11-3-2-4-12-22)37(26)23-13-5-6-17-36(20-23)18-10-9-16-35-14-7-8-15-35/h2-4,9-12,19,23H,5-8,13-18,20H2,1H3,(H,33,34,38)/b10-9+/t23-/m1/s1
InChIKeyWODDEMFMKIILIM-JJNABOQBSA-N
MW551.64 g/mol
LogP5.60
Rot. Bonds7

About N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide

N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide (PubChem CID 138705064) has the molecular formula C30H35F2N5O3 and a molecular weight of 551.64 g/mol. Its IUPAC name is N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide.

Molecular Properties

Compound NameN-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide
PubChem CID138705064
Molecular FormulaC30H35F2N5O3
Molecular Weight551.64 g/mol
Exact Mass551.27
IUPAC NameN-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide
SMILESCc1c2c(cc3nc(NC(=O)c4ccccc4)n([C@@H]4CCCCN(C/C=C/CN5CCCC5)C4)c13)OC(F)(F)O2
InChIInChI=1S/C30H35F2N5O3/c1-21-26-24(19-25-27(21)40-30(31,32)39-25)33-29(34-28(38)22-11-3-2-4-12-22)37(26)23-13-5-6-17-36(20-23)18-10-9-16-35-14-7-8-15-35/h2-4,9-12,19,23H,5-8,13-18,20H2,1H3,(H,33,34,38)/b10-9+/t23-/m1/s1
InChIKeyWODDEMFMKIILIM-JJNABOQBSA-N
XLogP5.60
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide?
The IUPAC name of N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide (CID 138705064) is N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide.
What is the SMILES notation for N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide?
The canonical SMILES for N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide is Cc1c2c(cc3nc(NC(=O)c4ccccc4)n([C@@H]4CCCCN(C/C=C/CN5CCCC5)C4)c13)OC(F)(F)O2.
What is the InChIKey of N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide?
The InChIKey is WODDEMFMKIILIM-JJNABOQBSA-N. The full InChI is InChI=1S/C30H35F2N5O3/c1-21-26-24(19-25-27(21)40-30(31,32)39-25)33-29(34-28(38)22-11-3-2-4-12-22)37(26)23-13-5-6-17-36(20-23)18-10-9-16-35-14-7-8-15-35/h2-4,9-12,19,23H,5-8,13-18,20H2,1H3,(H,33,34,38)/b10-9+/t23-/m1/s1.
What are the key properties of N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide?
N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide has a molecular weight of 551.64 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide is sourced from PubChem (CID 138705064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).