[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-oxoazepan-1-yl)acetate

C19H20N4O4 — CID 7727733

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-oxoazepan-1-yl)acetate
SMILESN#CCn1c(COC(=O)CN2CCCCCC2=O)nc2ccccc2c1=O
InChIInChI=1S/C19H20N4O4/c20-9-11-23-16(21-15-7-4-3-6-14(15)19(23)26)13-27-18(25)12-22-10-5-1-2-8-17(22)24/h3-4,6-7H,1-2,5,8,10-13H2
InChIKeyBKRDBOYGWMDZET-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.37
Rot. Bonds5

About [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-oxoazepan-1-yl)acetate

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-oxoazepan-1-yl)acetate (PubChem CID 7727733) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-oxoazepan-1-yl)acetate
PubChem CID7727733
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-oxoazepan-1-yl)acetate
SMILESN#CCn1c(COC(=O)CN2CCCCCC2=O)nc2ccccc2c1=O
InChIInChI=1S/C19H20N4O4/c20-9-11-23-16(21-15-7-4-3-6-14(15)19(23)26)13-27-18(25)12-22-10-5-1-2-8-17(22)24/h3-4,6-7H,1-2,5,8,10-13H2
InChIKeyBKRDBOYGWMDZET-UHFFFAOYSA-N
XLogP1.37
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate
CID 8018822
(4-aminoquinazolin-2-yl)methyl 2-(2-oxoazepan-1-yl)acetate
CID 27910056
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-naphthalen-2-yloxyacetate
CID 8821398
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-methoxyphenoxy)acetate
CID 8913413
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate
CID 7950140
methyl 4-methyl-2-[[2-(2-oxoazepan-1-yl)acetyl]oxymethyl]quinoline-3-carboxylate
CID 8603142
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate
CID 7985715
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-hydroxy-3-methylbenzoate
CID 8815224
2-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-oxoquinazolin-3-yl]acetonitrile
CID 17415962
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8789622
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663857
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-chloro-4-fluorobenzoate
CID 8764285

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-oxoazepan-1-yl)acetate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-oxoazepan-1-yl)acetate (CID 7727733) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-oxoazepan-1-yl)acetate is N#CCn1c(COC(=O)CN2CCCCCC2=O)nc2ccccc2c1=O.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-oxoazepan-1-yl)acetate?
The InChIKey is BKRDBOYGWMDZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c20-9-11-23-16(21-15-7-4-3-6-14(15)19(23)26)13-27-18(25)12-22-10-5-1-2-8-17(22)24/h3-4,6-7H,1-2,5,8,10-13H2.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-oxoazepan-1-yl)acetate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 368.39 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 7727733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).