benzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-2-yl)-2-oxopropyl]carbamate

C20H21N3O6 — CID 158258647

IUPACbenzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-2-yl)-2-oxopropyl]carbamate
SMILESO=C(NC(C(=O)CC1CCCNC(=O)C1=O)c1ncco1)OCc1ccccc1
InChIInChI=1S/C20H21N3O6/c24-15(11-14-7-4-8-21-18(26)17(14)25)16(19-22-9-10-28-19)23-20(27)29-12-13-5-2-1-3-6-13/h1-3,5-6,9-10,14,16H,4,7-8,11-12H2,(H,21,26)(H,23,27)
InChIKeyGHPGAQNMQRFKLZ-UHFFFAOYSA-N
MW399.40 g/mol
LogP1.70
Rot. Bonds7

About benzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-2-yl)-2-oxopropyl]carbamate

benzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-2-yl)-2-oxopropyl]carbamate (PubChem CID 158258647) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is benzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-2-yl)-2-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-2-yl)-2-oxopropyl]carbamate
PubChem CID158258647
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Namebenzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-2-yl)-2-oxopropyl]carbamate
SMILESO=C(NC(C(=O)CC1CCCNC(=O)C1=O)c1ncco1)OCc1ccccc1
InChIInChI=1S/C20H21N3O6/c24-15(11-14-7-4-8-21-18(26)17(14)25)16(19-22-9-10-28-19)23-20(27)29-12-13-5-2-1-3-6-13/h1-3,5-6,9-10,14,16H,4,7-8,11-12H2,(H,21,26)(H,23,27)
InChIKeyGHPGAQNMQRFKLZ-UHFFFAOYSA-N
XLogP1.70
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-5-yl)-2-oxopropyl]carbamate
CID 160610848
benzyl N-[3-(2,3-dioxoazepan-4-yl)-2-oxo-1-(1,3-thiazol-5-yl)propyl]carbamate
CID 148784506
benzyl N-[3-(2,3-dioxoazocan-4-yl)-1-(oxetan-3-yl)-2-oxopropyl]carbamate
CID 160783198
benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159420540
benzyl N-[1-(6,7-dioxo-13-oxa-5,11-diazabicyclo[8.2.1]trideca-1(12),10-dien-8-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 147729123
benzyl N-[1-(6,7-dioxo-15-oxa-5,14-diazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate
CID 159047921
benzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate
CID 149498576
benzyl N-[1-(5,6-dioxo-12-thia-4,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 147344240
benzyl N-[1-(7,8-dioxo-5,6,9,10,11,12-hexahydropyrido[3,4-e]azecin-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159033028
benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335
benzyl N-[1-(7,8-dioxo-5,6,9,10,11,12-hexahydroimidazo[1,5-a][1,6]diazecin-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 160647655
benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 149329394

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-2-yl)-2-oxopropyl]carbamate?
The IUPAC name of benzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-2-yl)-2-oxopropyl]carbamate (CID 158258647) is benzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-2-yl)-2-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-2-yl)-2-oxopropyl]carbamate?
The canonical SMILES for benzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-2-yl)-2-oxopropyl]carbamate is O=C(NC(C(=O)CC1CCCNC(=O)C1=O)c1ncco1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-2-yl)-2-oxopropyl]carbamate?
The InChIKey is GHPGAQNMQRFKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c24-15(11-14-7-4-8-21-18(26)17(14)25)16(19-22-9-10-28-19)23-20(27)29-12-13-5-2-1-3-6-13/h1-3,5-6,9-10,14,16H,4,7-8,11-12H2,(H,21,26)(H,23,27).
What are the key properties of benzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-2-yl)-2-oxopropyl]carbamate?
benzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-2-yl)-2-oxopropyl]carbamate has a molecular weight of 399.40 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-2-yl)-2-oxopropyl]carbamate is sourced from PubChem (CID 158258647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).