2-(1,4-diazepane-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one

C18H20N4O2 — CID 86298602

IUPAC2-(1,4-diazepane-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one
SMILESCn1c(C(=O)N2CCCNCC2)cc2[nH]c(=O)c3ccccc3c21
InChIInChI=1S/C18H20N4O2/c1-21-15(18(24)22-9-4-7-19-8-10-22)11-14-16(21)12-5-2-3-6-13(12)17(23)20-14/h2-3,5-6,11,19H,4,7-10H2,1H3,(H,20,23)
InChIKeyGDBPIGSALGDYPY-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.46
Rot. Bonds1

About 2-(1,4-diazepane-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one

2-(1,4-diazepane-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one (PubChem CID 86298602) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-(1,4-diazepane-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one.

Molecular Properties

Compound Name2-(1,4-diazepane-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one
PubChem CID86298602
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name2-(1,4-diazepane-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one
SMILESCn1c(C(=O)N2CCCNCC2)cc2[nH]c(=O)c3ccccc3c21
InChIInChI=1S/C18H20N4O2/c1-21-15(18(24)22-9-4-7-19-8-10-22)11-14-16(21)12-5-2-3-6-13(12)17(23)20-14/h2-3,5-6,11,19H,4,7-10H2,1H3,(H,20,23)
InChIKeyGDBPIGSALGDYPY-UHFFFAOYSA-N
XLogP1.46
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethylpyrrolidin-2-yl)methyl]-1,5-dimethyl-4-oxopyrrolo[3,2-c]quinoline-2-carboxamide
CID 5307663
Indole-based 7-membered lactam, 23a
CID 44143558
Indole-based 7-membered lactam, 25a
CID 44143560
Indole-based 7-membered lactam, 25d
CID 44143561
N,4-dimethyl-N-[(1-methyl-1H-indol-2-yl)methyl]-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carboxamide
CID 6539884
N-cyclopentyl-1,5-dimethyl-4-oxopyrrolo[3,2-c]quinoline-2-carboxamide
CID 5309741
6-Oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-2-carboxylic acid methylamide
CID 10944628
1-Methyl-2-phenyl-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one
CID 10956768
6-Oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-2-carboxylic acid isopropylamide
CID 11129411
N-[4-(1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
CID 11351397
7-(2-ethyl-6-methyl-benzylamino)-2,3-dimethyl-1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid dimethylamide
CID 11508841
6-Oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-2-carboxylic acid phenylamide
CID 11833682

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepane-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one?
The IUPAC name of 2-(1,4-diazepane-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one (CID 86298602) is 2-(1,4-diazepane-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one.
What is the SMILES notation for 2-(1,4-diazepane-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one?
The canonical SMILES for 2-(1,4-diazepane-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one is Cn1c(C(=O)N2CCCNCC2)cc2[nH]c(=O)c3ccccc3c21.
What is the InChIKey of 2-(1,4-diazepane-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one?
The InChIKey is GDBPIGSALGDYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-21-15(18(24)22-9-4-7-19-8-10-22)11-14-16(21)12-5-2-3-6-13(12)17(23)20-14/h2-3,5-6,11,19H,4,7-10H2,1H3,(H,20,23).
What are the key properties of 2-(1,4-diazepane-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one?
2-(1,4-diazepane-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one has a molecular weight of 324.38 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepane-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one is sourced from PubChem (CID 86298602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).