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

C22H24ClN5O2 — CID 134807968

IUPAC7-[(3-chloro-4-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide
SMILESO=C(NCCOc1ccccc1)c1cnc2n1CCN(Cc1ccncc1Cl)CC2
InChIInChI=1S/C22H24ClN5O2/c23-19-14-24-8-6-17(19)16-27-10-7-21-26-15-20(28(21)12-11-27)22(29)25-9-13-30-18-4-2-1-3-5-18/h1-6,8,14-15H,7,9-13,16H2,(H,25,29)
InChIKeyRQMWNWLMQWPFQW-UHFFFAOYSA-N
MW425.92 g/mol
LogP2.80
Rot. Bonds7

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

7-[(3-chloro-4-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide (PubChem CID 134807968) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is 7-[(3-chloro-4-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide.

Molecular Properties

Compound Name7-[(3-chloro-4-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide
PubChem CID134807968
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Name7-[(3-chloro-4-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide
SMILESO=C(NCCOc1ccccc1)c1cnc2n1CCN(Cc1ccncc1Cl)CC2
InChIInChI=1S/C22H24ClN5O2/c23-19-14-24-8-6-17(19)16-27-10-7-21-26-15-20(28(21)12-11-27)22(29)25-9-13-30-18-4-2-1-3-5-18/h1-6,8,14-15H,7,9-13,16H2,(H,25,29)
InChIKeyRQMWNWLMQWPFQW-UHFFFAOYSA-N
XLogP2.80
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-chloro-4-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide?
The IUPAC name of 7-[(3-chloro-4-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide (CID 134807968) is 7-[(3-chloro-4-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-[(3-chloro-4-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide?
The canonical SMILES for 7-[(3-chloro-4-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide is O=C(NCCOc1ccccc1)c1cnc2n1CCN(Cc1ccncc1Cl)CC2.
What is the InChIKey of 7-[(3-chloro-4-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide?
The InChIKey is RQMWNWLMQWPFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c23-19-14-24-8-6-17(19)16-27-10-7-21-26-15-20(28(21)12-11-27)22(29)25-9-13-30-18-4-2-1-3-5-18/h1-6,8,14-15H,7,9-13,16H2,(H,25,29).
What are the key properties of 7-[(3-chloro-4-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide?
7-[(3-chloro-4-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide has a molecular weight of 425.92 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-4-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide is sourced from PubChem (CID 134807968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).