benzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate

C20H24N2O4 — CID 139311262

IUPACbenzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate
SMILESCC/C=C\C=C1/CC(=O)CC(NC(=O)OCc2ccccc2)C(=O)N1C
InChIInChI=1S/C20H24N2O4/c1-3-4-6-11-16-12-17(23)13-18(19(24)22(16)2)21-20(25)26-14-15-9-7-5-8-10-15/h4-11,18H,3,12-14H2,1-2H3,(H,21,25)/b6-4-,16-11+
InChIKeyYQQLAUVVZLCYAH-UKRIDRFESA-N
MW356.42 g/mol
LogP2.95
Rot. Bonds5

About benzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate

benzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate (PubChem CID 139311262) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is benzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate
PubChem CID139311262
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namebenzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate
SMILESCC/C=C\C=C1/CC(=O)CC(NC(=O)OCc2ccccc2)C(=O)N1C
InChIInChI=1S/C20H24N2O4/c1-3-4-6-11-16-12-17(23)13-18(19(24)22(16)2)21-20(25)26-14-15-9-7-5-8-10-15/h4-11,18H,3,12-14H2,1-2H3,(H,21,25)/b6-4-,16-11+
InChIKeyYQQLAUVVZLCYAH-UKRIDRFESA-N
XLogP2.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate with MolForge

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Related Compounds

ethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate
CID 10496783
ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate
CID 3736187
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
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benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate
CID 78099211
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435
benzyl N-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)carbamate
CID 110751410
sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 173435022
methoxy-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]phosphinate
CID 86739707
(3-oxocyclohexyl)-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]carbamic acid
CID 68566709
[5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate
CID 57009455

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate?
The IUPAC name of benzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate (CID 139311262) is benzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate is CC/C=C\C=C1/CC(=O)CC(NC(=O)OCc2ccccc2)C(=O)N1C.
What is the InChIKey of benzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate?
The InChIKey is YQQLAUVVZLCYAH-UKRIDRFESA-N. The full InChI is InChI=1S/C20H24N2O4/c1-3-4-6-11-16-12-17(23)13-18(19(24)22(16)2)21-20(25)26-14-15-9-7-5-8-10-15/h4-11,18H,3,12-14H2,1-2H3,(H,21,25)/b6-4-,16-11+.
What are the key properties of benzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate?
benzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate has a molecular weight of 356.42 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate is sourced from PubChem (CID 139311262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).