7-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione

C18H20N6O3 — CID 18697881

IUPAC7-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
SMILESCN1CCN(C(=O)CCc2ccc3c(=O)c4n[nH]nc4c(=O)[nH]c3c2)CC1
InChIInChI=1S/C18H20N6O3/c1-23-6-8-24(9-7-23)14(25)5-3-11-2-4-12-13(10-11)19-18(27)16-15(17(12)26)20-22-21-16/h2,4,10H,3,5-9H2,1H3,(H,19,27)(H,20,21,22)
InChIKeyYXQSEGUCPJXXAY-UHFFFAOYSA-N
MW368.40 g/mol
LogP-0.13
Rot. Bonds3

About 7-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione

7-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione (PubChem CID 18697881) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 7-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione.

Molecular Properties

Compound Name7-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
PubChem CID18697881
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name7-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
SMILESCN1CCN(C(=O)CCc2ccc3c(=O)c4n[nH]nc4c(=O)[nH]c3c2)CC1
InChIInChI=1S/C18H20N6O3/c1-23-6-8-24(9-7-23)14(25)5-3-11-2-4-12-13(10-11)19-18(27)16-15(17(12)26)20-22-21-16/h2,4,10H,3,5-9H2,1H3,(H,19,27)(H,20,21,22)
InChIKeyYXQSEGUCPJXXAY-UHFFFAOYSA-N
XLogP-0.13
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-(Trifluoromethyl)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
CID 18697782
N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]-4-fluorobenzenesulfonamide
CID 18937714
8-[4-(4-Benzylpiperidin-1-yl)butanoyl]-6-[(3-fluorophenyl)methyl]-2,4-dihydrotriazolo[4,5-d][1]benzazepin-5-one
CID 58538858
N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide
CID 67425113
N-tert-butyl-5-butyl-4-oxo-3-phenyl-6H-triazolo[1,5-a][1,4]benzodiazepine-6-carboxamide
CID 178326322
N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide
CID 46842459
N-(3-(4-(2,5-dimethylphenyl)piperazin-1-yl)propyl)-4-(4-fluorophenyl)-1H-1,2,3-triazole-5-carboxamide
CID 91624314
5-methyl-1-phenyl-N-[3-(piperidine-1-carbonyl)phenyl]triazole-4-carboxamide
CID 16676169
methyl (E)-3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)prop-2-enoate
CID 9904321
7-[(E)-2-quinolin-2-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
CID 9956852
3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 15487331
3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N,N-bis(pyridin-2-ylmethyl)propanamide
CID 15487334

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
The IUPAC name of 7-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione (CID 18697881) is 7-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione.
What is the SMILES notation for 7-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
The canonical SMILES for 7-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione is CN1CCN(C(=O)CCc2ccc3c(=O)c4n[nH]nc4c(=O)[nH]c3c2)CC1.
What is the InChIKey of 7-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
The InChIKey is YXQSEGUCPJXXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-23-6-8-24(9-7-23)14(25)5-3-11-2-4-12-13(10-11)19-18(27)16-15(17(12)26)20-22-21-16/h2,4,10H,3,5-9H2,1H3,(H,19,27)(H,20,21,22).
What are the key properties of 7-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
7-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione has a molecular weight of 368.40 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione is sourced from PubChem (CID 18697881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).