methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate

C25H24N4O4 — CID 59604336

IUPACmethyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)n1C
InChIInChI=1S/C25H24N4O4/c1-15-26-19-6-4-17(13-20(19)27-15)16-5-9-23-18(12-16)14-29(10-11-33-23)24(30)21-7-8-22(28(21)2)25(31)32-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,26,27)
InChIKeyREKDIWHXBPTJDG-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.70
Rot. Bonds3

About methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate

methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate (PubChem CID 59604336) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate
PubChem CID59604336
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Namemethyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)n1C
InChIInChI=1S/C25H24N4O4/c1-15-26-19-6-4-17(13-20(19)27-15)16-5-9-23-18(12-16)14-29(10-11-33-23)24(30)21-7-8-22(28(21)2)25(31)32-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,26,27)
InChIKeyREKDIWHXBPTJDG-UHFFFAOYSA-N
XLogP3.70
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate (CID 59604336) is methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate is COC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)n1C.
What is the InChIKey of methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate?
The InChIKey is REKDIWHXBPTJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-15-26-19-6-4-17(13-20(19)27-15)16-5-9-23-18(12-16)14-29(10-11-33-23)24(30)21-7-8-22(28(21)2)25(31)32-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,26,27).
What are the key properties of methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate?
methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate is sourced from PubChem (CID 59604336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).