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

C30H33F2N5O4 — CID 118400741

IUPACN-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide
SMILESCc1c2c(cc3nc(NC(=O)c4ccccc4)n([C@@H]4CCCCN(C(=O)/C=C/CN5CCCC5)C4)c13)OC(F)(F)O2
InChIInChI=1S/C30H33F2N5O4/c1-20-26-23(18-24-27(20)41-30(31,32)40-24)33-29(34-28(39)21-10-3-2-4-11-21)37(26)22-12-5-6-17-36(19-22)25(38)13-9-16-35-14-7-8-15-35/h2-4,9-11,13,18,22H,5-8,12,14-17,19H2,1H3,(H,33,34,39)/b13-9+/t22-/m1/s1
InChIKeyATNHJKPRBGHDRT-SNMYMPMCSA-N
MW565.62 g/mol
LogP5.12
Rot. Bonds6

About N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]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-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide (PubChem CID 118400741) has the molecular formula C30H33F2N5O4 and a molecular weight of 565.62 g/mol. Its IUPAC name is N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]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-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide
PubChem CID118400741
Molecular FormulaC30H33F2N5O4
Molecular Weight565.62 g/mol
Exact Mass565.25
IUPAC NameN-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide
SMILESCc1c2c(cc3nc(NC(=O)c4ccccc4)n([C@@H]4CCCCN(C(=O)/C=C/CN5CCCC5)C4)c13)OC(F)(F)O2
InChIInChI=1S/C30H33F2N5O4/c1-20-26-23(18-24-27(20)41-30(31,32)40-24)33-29(34-28(39)21-10-3-2-4-11-21)37(26)22-12-5-6-17-36(19-22)25(38)13-9-16-35-14-7-8-15-35/h2-4,9-11,13,18,22H,5-8,12,14-17,19H2,1H3,(H,33,34,39)/b13-9+/t22-/m1/s1
InChIKeyATNHJKPRBGHDRT-SNMYMPMCSA-N
XLogP5.12
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 55.12
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-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]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-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide (CID 118400741) is N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]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-enoyl]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-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide is Cc1c2c(cc3nc(NC(=O)c4ccccc4)n([C@@H]4CCCCN(C(=O)/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-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide?
The InChIKey is ATNHJKPRBGHDRT-SNMYMPMCSA-N. The full InChI is InChI=1S/C30H33F2N5O4/c1-20-26-23(18-24-27(20)41-30(31,32)40-24)33-29(34-28(39)21-10-3-2-4-11-21)37(26)22-12-5-6-17-36(19-22)25(38)13-9-16-35-14-7-8-15-35/h2-4,9-11,13,18,22H,5-8,12,14-17,19H2,1H3,(H,33,34,39)/b13-9+/t22-/m1/s1.
What are the key properties of N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]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-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide has a molecular weight of 565.62 g/mol, XLogP of 5.12, 6 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-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide is sourced from PubChem (CID 118400741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).