N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride

C17H21ClN4O3 — CID 163333847

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC1COc2ccccc2O1)c1cn2c(n1)CCNCC2
InChIInChI=1S/C17H20N4O3.ClH/c22-17(13-10-21-8-7-18-6-5-16(21)20-13)19-9-12-11-23-14-3-1-2-4-15(14)24-12;/h1-4,10,12,18H,5-9,11H2,(H,19,22);1H
InChIKeyPESCYXNNGDDHDK-UHFFFAOYSA-N
MW364.83 g/mol
LogP1.02
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride (PubChem CID 163333847) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride
PubChem CID163333847
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC1COc2ccccc2O1)c1cn2c(n1)CCNCC2
InChIInChI=1S/C17H20N4O3.ClH/c22-17(13-10-21-8-7-18-6-5-16(21)20-13)19-9-12-11-23-14-3-1-2-4-15(14)24-12;/h1-4,10,12,18H,5-9,11H2,(H,19,22);1H
InChIKeyPESCYXNNGDDHDK-UHFFFAOYSA-N
XLogP1.02
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyridine-2-carboxamide
CID 47005050
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
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
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119679855
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide
CID 29222983
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
CID 97123074
(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-2-carboxamide;hydrochloride
CID 119679860
N-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide
CID 155498932
N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide
CID 155503014
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-morpholin-4-yl-2-oxoacetamide
CID 2237644
4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 42994565

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride (CID 163333847) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride is Cl.O=C(NCC1COc2ccccc2O1)c1cn2c(n1)CCNCC2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride?
The InChIKey is PESCYXNNGDDHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3.ClH/c22-17(13-10-21-8-7-18-6-5-16(21)20-13)19-9-12-11-23-14-3-1-2-4-15(14)24-12;/h1-4,10,12,18H,5-9,11H2,(H,19,22);1H.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride has a molecular weight of 364.83 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride is sourced from PubChem (CID 163333847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).