N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride

C18H21ClN6O2 — CID 155937998

IUPACN-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCn1ncc2ccccc2c1=O)c1cn2c(n1)CCNCC2
InChIInChI=1S/C18H20N6O2.ClH/c25-17(15-12-23-9-7-19-6-5-16(23)22-15)20-8-10-24-18(26)14-4-2-1-3-13(14)11-21-24;/h1-4,11-12,19H,5-10H2,(H,20,25);1H
InChIKeyXSIZEFCVTJHCHG-UHFFFAOYSA-N
MW388.86 g/mol
LogP0.59
Rot. Bonds4

About N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride

N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride (PubChem CID 155937998) has the molecular formula C18H21ClN6O2 and a molecular weight of 388.86 g/mol. Its IUPAC name is N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride
PubChem CID155937998
Molecular FormulaC18H21ClN6O2
Molecular Weight388.86 g/mol
Exact Mass388.14
IUPAC NameN-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCn1ncc2ccccc2c1=O)c1cn2c(n1)CCNCC2
InChIInChI=1S/C18H20N6O2.ClH/c25-17(15-12-23-9-7-19-6-5-16(23)22-15)20-8-10-24-18(26)14-4-2-1-3-13(14)11-21-24;/h1-4,11-12,19H,5-10H2,(H,20,25);1H
InChIKeyXSIZEFCVTJHCHG-UHFFFAOYSA-N
XLogP0.59
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride (CID 155937998) is N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride is Cl.O=C(NCCn1ncc2ccccc2c1=O)c1cn2c(n1)CCNCC2.
What is the InChIKey of N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride?
The InChIKey is XSIZEFCVTJHCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2.ClH/c25-17(15-12-23-9-7-19-6-5-16(23)22-15)20-8-10-24-18(26)14-4-2-1-3-13(14)11-21-24;/h1-4,11-12,19H,5-10H2,(H,20,25);1H.
What are the key properties of N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride?
N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride has a molecular weight of 388.86 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride is sourced from PubChem (CID 155937998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).