methyl 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanoate

C22H20N4O5 — CID 18697747

IUPACmethyl 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanoate
SMILESCOC(=O)CCc1ccc2c(=O)c3c(nnn3Cc3ccc(OC)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C22H20N4O5/c1-30-15-7-3-14(4-8-15)12-26-20-19(24-25-26)22(29)23-17-11-13(6-10-18(27)31-2)5-9-16(17)21(20)28/h3-5,7-9,11H,6,10,12H2,1-2H3,(H,23,29)
InChIKeyXMRVLDNRUYXAQP-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.80
Rot. Bonds6

About methyl 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanoate

methyl 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanoate (PubChem CID 18697747) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is methyl 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanoate
PubChem CID18697747
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Namemethyl 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanoate
SMILESCOC(=O)CCc1ccc2c(=O)c3c(nnn3Cc3ccc(OC)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C22H20N4O5/c1-30-15-7-3-14(4-8-15)12-26-20-19(24-25-26)22(29)23-17-11-13(6-10-18(27)31-2)5-9-16(17)21(20)28/h3-5,7-9,11H,6,10,12H2,1-2H3,(H,23,29)
InChIKeyXMRVLDNRUYXAQP-UHFFFAOYSA-N
XLogP1.80
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanoate?
The IUPAC name of methyl 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanoate (CID 18697747) is methyl 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanoate?
The canonical SMILES for methyl 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanoate is COC(=O)CCc1ccc2c(=O)c3c(nnn3Cc3ccc(OC)cc3)c(=O)[nH]c2c1.
What is the InChIKey of methyl 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanoate?
The InChIKey is XMRVLDNRUYXAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-30-15-7-3-14(4-8-15)12-26-20-19(24-25-26)22(29)23-17-11-13(6-10-18(27)31-2)5-9-16(17)21(20)28/h3-5,7-9,11H,6,10,12H2,1-2H3,(H,23,29).
What are the key properties of methyl 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanoate?
methyl 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanoate has a molecular weight of 420.43 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanoate is sourced from PubChem (CID 18697747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).