2-[1-[6-(azepan-1-yl)-3-pyridinyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

C21H27N7 — CID 56889661

IUPAC2-[1-[6-(azepan-1-yl)-3-pyridinyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESc1cn(-c2ccc(N3CCCCCC3)nc2)c(-c2cc3n(n2)CCCNC3)n1
InChIInChI=1S/C21H27N7/c1-2-4-11-26(10-3-1)20-7-6-17(16-24-20)27-13-9-23-21(27)19-14-18-15-22-8-5-12-28(18)25-19/h6-7,9,13-14,16,22H,1-5,8,10-12,15H2
InChIKeyNYDAJBCNIJKASK-UHFFFAOYSA-N
MW377.50 g/mol
LogP3.00
Rot. Bonds3

About 2-[1-[6-(azepan-1-yl)-3-pyridinyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

2-[1-[6-(azepan-1-yl)-3-pyridinyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (PubChem CID 56889661) has the molecular formula C21H27N7 and a molecular weight of 377.50 g/mol. Its IUPAC name is 2-[1-[6-(azepan-1-yl)-3-pyridinyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-[1-[6-(azepan-1-yl)-3-pyridinyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
PubChem CID56889661
Molecular FormulaC21H27N7
Molecular Weight377.50 g/mol
Exact Mass377.23
IUPAC Name2-[1-[6-(azepan-1-yl)-3-pyridinyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESc1cn(-c2ccc(N3CCCCCC3)nc2)c(-c2cc3n(n2)CCCNC3)n1
InChIInChI=1S/C21H27N7/c1-2-4-11-26(10-3-1)20-7-6-17(16-24-20)27-13-9-23-21(27)19-14-18-15-22-8-5-12-28(18)25-19/h6-7,9,13-14,16,22H,1-5,8,10-12,15H2
InChIKeyNYDAJBCNIJKASK-UHFFFAOYSA-N
XLogP3.00
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(azepan-1-yl)-3-pyridinyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-[1-[6-(azepan-1-yl)-3-pyridinyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (CID 56889661) is 2-[1-[6-(azepan-1-yl)-3-pyridinyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-[1-[6-(azepan-1-yl)-3-pyridinyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-[1-[6-(azepan-1-yl)-3-pyridinyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is c1cn(-c2ccc(N3CCCCCC3)nc2)c(-c2cc3n(n2)CCCNC3)n1.
What is the InChIKey of 2-[1-[6-(azepan-1-yl)-3-pyridinyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The InChIKey is NYDAJBCNIJKASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7/c1-2-4-11-26(10-3-1)20-7-6-17(16-24-20)27-13-9-23-21(27)19-14-18-15-22-8-5-12-28(18)25-19/h6-7,9,13-14,16,22H,1-5,8,10-12,15H2.
What are the key properties of 2-[1-[6-(azepan-1-yl)-3-pyridinyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
2-[1-[6-(azepan-1-yl)-3-pyridinyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine has a molecular weight of 377.50 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(azepan-1-yl)-3-pyridinyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 56889661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).