methyl N-[2-[3-(4,5-dihydro-3H-1-benzazepin-2-yl)cycloheptyl]-2-oxoethyl]carbamate

C21H28N2O3 — CID 123292269

IUPACmethyl N-[2-[3-(4,5-dihydro-3H-1-benzazepin-2-yl)cycloheptyl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)C1CCCCC(C2=Nc3ccccc3CCC2)C1
InChIInChI=1S/C21H28N2O3/c1-26-21(25)22-14-20(24)17-9-3-2-8-16(13-17)19-12-6-10-15-7-4-5-11-18(15)23-19/h4-5,7,11,16-17H,2-3,6,8-10,12-14H2,1H3,(H,22,25)
InChIKeyOUYFYEIOKTYKLR-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.22
Rot. Bonds4

About methyl N-[2-[3-(4,5-dihydro-3H-1-benzazepin-2-yl)cycloheptyl]-2-oxoethyl]carbamate

methyl N-[2-[3-(4,5-dihydro-3H-1-benzazepin-2-yl)cycloheptyl]-2-oxoethyl]carbamate (PubChem CID 123292269) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is methyl N-[2-[3-(4,5-dihydro-3H-1-benzazepin-2-yl)cycloheptyl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[3-(4,5-dihydro-3H-1-benzazepin-2-yl)cycloheptyl]-2-oxoethyl]carbamate
PubChem CID123292269
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Namemethyl N-[2-[3-(4,5-dihydro-3H-1-benzazepin-2-yl)cycloheptyl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)C1CCCCC(C2=Nc3ccccc3CCC2)C1
InChIInChI=1S/C21H28N2O3/c1-26-21(25)22-14-20(24)17-9-3-2-8-16(13-17)19-12-6-10-15-7-4-5-11-18(15)23-19/h4-5,7,11,16-17H,2-3,6,8-10,12-14H2,1H3,(H,22,25)
InChIKeyOUYFYEIOKTYKLR-UHFFFAOYSA-N
XLogP4.22
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl N-[2-[3-(4,5-dihydro-3H-1-benzazepin-2-yl)cycloheptyl]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetate
CID 19794096
methyl 11,12-dihydrobenzo[c][1]benzazocine-6-carboxylate
CID 11448478
1-[3-(3H-indol-2-yl)azetidin-1-yl]ethanone
CID 158300923
2-chloro-1-[(1S,3R)-3-phenylcyclohexyl]ethanone
CID 164769658
methyl 2-(2-cyclopentylphenyl)acetate
CID 117047538
N-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethyl]cyclopentanecarboxamide
CID 75379357
2-(2-methylpiperidin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 51170933
tert-butyl N-(3H-indol-2-ylmethyl)carbamate
CID 158414573
tert-butyl N-[2-[2-(cyclopentanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917443
3-methoxy-1-(5,6,7,8-tetrahydroquinolin-8-yl)propan-1-one
CID 79745653
cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 124632395
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-cycloheptylacetamide
CID 7633482

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3-(4,5-dihydro-3H-1-benzazepin-2-yl)cycloheptyl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[3-(4,5-dihydro-3H-1-benzazepin-2-yl)cycloheptyl]-2-oxoethyl]carbamate (CID 123292269) is methyl N-[2-[3-(4,5-dihydro-3H-1-benzazepin-2-yl)cycloheptyl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[3-(4,5-dihydro-3H-1-benzazepin-2-yl)cycloheptyl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[3-(4,5-dihydro-3H-1-benzazepin-2-yl)cycloheptyl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)C1CCCCC(C2=Nc3ccccc3CCC2)C1.
What is the InChIKey of methyl N-[2-[3-(4,5-dihydro-3H-1-benzazepin-2-yl)cycloheptyl]-2-oxoethyl]carbamate?
The InChIKey is OUYFYEIOKTYKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-26-21(25)22-14-20(24)17-9-3-2-8-16(13-17)19-12-6-10-15-7-4-5-11-18(15)23-19/h4-5,7,11,16-17H,2-3,6,8-10,12-14H2,1H3,(H,22,25).
What are the key properties of methyl N-[2-[3-(4,5-dihydro-3H-1-benzazepin-2-yl)cycloheptyl]-2-oxoethyl]carbamate?
methyl N-[2-[3-(4,5-dihydro-3H-1-benzazepin-2-yl)cycloheptyl]-2-oxoethyl]carbamate has a molecular weight of 356.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[3-(4,5-dihydro-3H-1-benzazepin-2-yl)cycloheptyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 123292269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).