(1-ethyl-5-methoxypyrrolo[3,2-b]pyridin-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C28H27N5O3 — CID 59605144

IUPAC(1-ethyl-5-methoxypyrrolo[3,2-b]pyridin-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCn1c(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)cc2nc(OC)ccc21
InChIInChI=1S/C28H27N5O3/c1-4-33-24-8-10-27(35-3)31-23(24)15-25(33)28(34)32-11-12-36-26-9-6-18(13-20(26)16-32)19-5-7-21-22(14-19)30-17(2)29-21/h5-10,13-15H,4,11-12,16H2,1-3H3,(H,29,30)
InChIKeyCBANDHZNCBINEO-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.95
Rot. Bonds4

About (1-ethyl-5-methoxypyrrolo[3,2-b]pyridin-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(1-ethyl-5-methoxypyrrolo[3,2-b]pyridin-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 59605144) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is (1-ethyl-5-methoxypyrrolo[3,2-b]pyridin-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-5-methoxypyrrolo[3,2-b]pyridin-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID59605144
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name(1-ethyl-5-methoxypyrrolo[3,2-b]pyridin-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCn1c(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)cc2nc(OC)ccc21
InChIInChI=1S/C28H27N5O3/c1-4-33-24-8-10-27(35-3)31-23(24)15-25(33)28(34)32-11-12-36-26-9-6-18(13-20(26)16-32)19-5-7-21-22(14-19)30-17(2)29-21/h5-10,13-15H,4,11-12,16H2,1-3H3,(H,29,30)
InChIKeyCBANDHZNCBINEO-UHFFFAOYSA-N
XLogP4.95
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1-ethyl-5-methoxypyrrolo[3,2-b]pyridin-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-methoxypyrrolo[3,2-b]pyridin-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (1-ethyl-5-methoxypyrrolo[3,2-b]pyridin-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 59605144) is (1-ethyl-5-methoxypyrrolo[3,2-b]pyridin-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (1-ethyl-5-methoxypyrrolo[3,2-b]pyridin-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (1-ethyl-5-methoxypyrrolo[3,2-b]pyridin-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCn1c(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)cc2nc(OC)ccc21.
What is the InChIKey of (1-ethyl-5-methoxypyrrolo[3,2-b]pyridin-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is CBANDHZNCBINEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-4-33-24-8-10-27(35-3)31-23(24)15-25(33)28(34)32-11-12-36-26-9-6-18(13-20(26)16-32)19-5-7-21-22(14-19)30-17(2)29-21/h5-10,13-15H,4,11-12,16H2,1-3H3,(H,29,30).
What are the key properties of (1-ethyl-5-methoxypyrrolo[3,2-b]pyridin-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(1-ethyl-5-methoxypyrrolo[3,2-b]pyridin-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 481.56 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-methoxypyrrolo[3,2-b]pyridin-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 59605144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).