5-(1,4-diazepan-1-yl)-2H-isoquinolin-1-one;formaldehyde

C15H19N3O2 — CID 142972776

IUPAC5-(1,4-diazepan-1-yl)-2H-isoquinolin-1-one;formaldehyde
SMILESC=O.O=c1[nH]ccc2c(N3CCCNCC3)cccc12
InChIInChI=1S/C14H17N3O.CH2O/c18-14-12-3-1-4-13(11(12)5-7-16-14)17-9-2-6-15-8-10-17;1-2/h1,3-5,7,15H,2,6,8-10H2,(H,16,18);1H2
InChIKeyDWCBVDRQCGVZAE-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.14
Rot. Bonds1

About 5-(1,4-diazepan-1-yl)-2H-isoquinolin-1-one;formaldehyde

5-(1,4-diazepan-1-yl)-2H-isoquinolin-1-one;formaldehyde (PubChem CID 142972776) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)-2H-isoquinolin-1-one;formaldehyde.

Molecular Properties

Compound Name5-(1,4-diazepan-1-yl)-2H-isoquinolin-1-one;formaldehyde
PubChem CID142972776
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name5-(1,4-diazepan-1-yl)-2H-isoquinolin-1-one;formaldehyde
SMILESC=O.O=c1[nH]ccc2c(N3CCCNCC3)cccc12
InChIInChI=1S/C14H17N3O.CH2O/c18-14-12-3-1-4-13(11(12)5-7-16-14)17-9-2-6-15-8-10-17;1-2/h1,3-5,7,15H,2,6,8-10H2,(H,16,18);1H2
InChIKeyDWCBVDRQCGVZAE-UHFFFAOYSA-N
XLogP1.14
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-yl)-2H-isoquinolin-1-one;formaldehyde?
The IUPAC name of 5-(1,4-diazepan-1-yl)-2H-isoquinolin-1-one;formaldehyde (CID 142972776) is 5-(1,4-diazepan-1-yl)-2H-isoquinolin-1-one;formaldehyde.
What is the SMILES notation for 5-(1,4-diazepan-1-yl)-2H-isoquinolin-1-one;formaldehyde?
The canonical SMILES for 5-(1,4-diazepan-1-yl)-2H-isoquinolin-1-one;formaldehyde is C=O.O=c1[nH]ccc2c(N3CCCNCC3)cccc12.
What is the InChIKey of 5-(1,4-diazepan-1-yl)-2H-isoquinolin-1-one;formaldehyde?
The InChIKey is DWCBVDRQCGVZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O.CH2O/c18-14-12-3-1-4-13(11(12)5-7-16-14)17-9-2-6-15-8-10-17;1-2/h1,3-5,7,15H,2,6,8-10H2,(H,16,18);1H2.
What are the key properties of 5-(1,4-diazepan-1-yl)-2H-isoquinolin-1-one;formaldehyde?
5-(1,4-diazepan-1-yl)-2H-isoquinolin-1-one;formaldehyde has a molecular weight of 273.34 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-yl)-2H-isoquinolin-1-one;formaldehyde is sourced from PubChem (CID 142972776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).