7-[(6-methoxy-3-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide

C23H27N5O3 — CID 134810362

IUPAC7-[(6-methoxy-3-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide
SMILESCOc1ccc(CN2CCc3ncc(C(=O)NCCOc4ccccc4)n3CC2)cn1
InChIInChI=1S/C23H27N5O3/c1-30-22-8-7-18(15-26-22)17-27-11-9-21-25-16-20(28(21)13-12-27)23(29)24-10-14-31-19-5-3-2-4-6-19/h2-8,15-16H,9-14,17H2,1H3,(H,24,29)
InChIKeyQCALMLVOLFVYRN-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.15
Rot. Bonds8

About 7-[(6-methoxy-3-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide

7-[(6-methoxy-3-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide (PubChem CID 134810362) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 7-[(6-methoxy-3-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide.

Molecular Properties

Compound Name7-[(6-methoxy-3-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide
PubChem CID134810362
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name7-[(6-methoxy-3-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide
SMILESCOc1ccc(CN2CCc3ncc(C(=O)NCCOc4ccccc4)n3CC2)cn1
InChIInChI=1S/C23H27N5O3/c1-30-22-8-7-18(15-26-22)17-27-11-9-21-25-16-20(28(21)13-12-27)23(29)24-10-14-31-19-5-3-2-4-6-19/h2-8,15-16H,9-14,17H2,1H3,(H,24,29)
InChIKeyQCALMLVOLFVYRN-UHFFFAOYSA-N
XLogP2.15
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(6-methoxy-3-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide?
The IUPAC name of 7-[(6-methoxy-3-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide (CID 134810362) is 7-[(6-methoxy-3-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide.
What is the SMILES notation for 7-[(6-methoxy-3-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide?
The canonical SMILES for 7-[(6-methoxy-3-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide is COc1ccc(CN2CCc3ncc(C(=O)NCCOc4ccccc4)n3CC2)cn1.
What is the InChIKey of 7-[(6-methoxy-3-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide?
The InChIKey is QCALMLVOLFVYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-30-22-8-7-18(15-26-22)17-27-11-9-21-25-16-20(28(21)13-12-27)23(29)24-10-14-31-19-5-3-2-4-6-19/h2-8,15-16H,9-14,17H2,1H3,(H,24,29).
What are the key properties of 7-[(6-methoxy-3-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide?
7-[(6-methoxy-3-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-methoxy-3-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide is sourced from PubChem (CID 134810362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).