benzyl 2-(3-oxopropyl)-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylate

C20H22N2O3 — CID 102072896

IUPACbenzyl 2-(3-oxopropyl)-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylate
SMILESO=CCCc1ccc2c(n1)N(C(=O)OCc1ccccc1)CCCC2
InChIInChI=1S/C20H22N2O3/c23-14-6-10-18-12-11-17-9-4-5-13-22(19(17)21-18)20(24)25-15-16-7-2-1-3-8-16/h1-3,7-8,11-12,14H,4-6,9-10,13,15H2
InChIKeyFSHWSLVPGRNBMF-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.69
Rot. Bonds5

About benzyl 2-(3-oxopropyl)-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylate

benzyl 2-(3-oxopropyl)-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylate (PubChem CID 102072896) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is benzyl 2-(3-oxopropyl)-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(3-oxopropyl)-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylate
PubChem CID102072896
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namebenzyl 2-(3-oxopropyl)-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylate
SMILESO=CCCc1ccc2c(n1)N(C(=O)OCc1ccccc1)CCCC2
InChIInChI=1S/C20H22N2O3/c23-14-6-10-18-12-11-17-9-4-5-13-22(19(17)21-18)20(24)25-15-16-7-2-1-3-8-16/h1-3,7-8,11-12,14H,4-6,9-10,13,15H2
InChIKeyFSHWSLVPGRNBMF-UHFFFAOYSA-N
XLogP3.69
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-[3-[3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]azetidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 134514767
tert-butyl 7-hex-5-enyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 134394630
tert-butyl 7-[4-[3-fluoropropyl-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 139463459
benzyl (6Z)-10-oxo-2,3,4,5,8,9-hexahydroazecine-1-carboxylate
CID 10517395
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidine-4-carboxylate
CID 134514749
tert-butyl 7-[4-[2-acetamidoethyl-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 153429312
benzyl 4-(3-oxopropyl)piperazine-1-carboxylate
CID 87851629
tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 53397403
tert-butyl 7-[2-[(3-amino-2-formylprop-2-enylidene)amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 159122698
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(piperidin-1-ylmethylidene)piperidine-1-carboxylate
CID 86642880

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-oxopropyl)-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylate?
The IUPAC name of benzyl 2-(3-oxopropyl)-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylate (CID 102072896) is benzyl 2-(3-oxopropyl)-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylate.
What is the SMILES notation for benzyl 2-(3-oxopropyl)-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylate?
The canonical SMILES for benzyl 2-(3-oxopropyl)-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylate is O=CCCc1ccc2c(n1)N(C(=O)OCc1ccccc1)CCCC2.
What is the InChIKey of benzyl 2-(3-oxopropyl)-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylate?
The InChIKey is FSHWSLVPGRNBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-14-6-10-18-12-11-17-9-4-5-13-22(19(17)21-18)20(24)25-15-16-7-2-1-3-8-16/h1-3,7-8,11-12,14H,4-6,9-10,13,15H2.
What are the key properties of benzyl 2-(3-oxopropyl)-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylate?
benzyl 2-(3-oxopropyl)-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-oxopropyl)-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylate is sourced from PubChem (CID 102072896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).