2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

C19H23BrN4O2 — CID 55898397

IUPAC2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)N1CCCC1c1ccc(Br)cc1
InChIInChI=1S/C19H23BrN4O2/c20-15-9-7-14(8-10-15)16-5-4-12-22(16)18(25)13-24-19(26)23-11-3-1-2-6-17(23)21-24/h7-10,16H,1-6,11-13H2
InChIKeyJVWMYXIMRRGCAN-UHFFFAOYSA-N
MW419.32 g/mol
LogP2.90
Rot. Bonds3

About 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 55898397) has the molecular formula C19H23BrN4O2 and a molecular weight of 419.32 g/mol. Its IUPAC name is 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID55898397
Molecular FormulaC19H23BrN4O2
Molecular Weight419.32 g/mol
Exact Mass418.10
IUPAC Name2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)N1CCCC1c1ccc(Br)cc1
InChIInChI=1S/C19H23BrN4O2/c20-15-9-7-14(8-10-15)16-5-4-12-22(16)18(25)13-24-19(26)23-11-3-1-2-6-17(23)21-24/h7-10,16H,1-6,11-13H2
InChIKeyJVWMYXIMRRGCAN-UHFFFAOYSA-N
XLogP2.90
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one with MolForge

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Related Compounds

2-[2-(4-bromophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62936315
2-(2-cyclopentyl-2-oxoethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 104751304
2-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 95768490
bis[2-(4-bromophenyl)pyrrolidin-1-yl]methanone
CID 175308107
2-[2-oxo-2-(oxolan-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 113448922
2-(2-oxopentyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 62044246
7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55898140
N-(4-bromophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 55886999
1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 94630935
ethyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate
CID 62936981
ethyl 3-oxo-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
CID 63897020
N-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide
CID 56510071

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 55898397) is 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is O=C(Cn1nc2n(c1=O)CCCCC2)N1CCCC1c1ccc(Br)cc1.
What is the InChIKey of 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is JVWMYXIMRRGCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O2/c20-15-9-7-14(8-10-15)16-5-4-12-22(16)18(25)13-24-19(26)23-11-3-1-2-6-17(23)21-24/h7-10,16H,1-6,11-13H2.
What are the key properties of 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 419.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 55898397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).