tert-butyl N-[1-[(7-hydroxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)methyl]piperidin-4-yl]carbamate

C21H31N3O4 — CID 86781855

IUPACtert-butyl N-[1-[(7-hydroxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2cc3c(cc2O)CCCC(=O)N3)CC1
InChIInChI=1S/C21H31N3O4/c1-21(2,3)28-20(27)22-16-7-9-24(10-8-16)13-15-11-17-14(12-18(15)25)5-4-6-19(26)23-17/h11-12,16,25H,4-10,13H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyGESHSCLHIKJHIH-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.16
Rot. Bonds3

About tert-butyl N-[1-[(7-hydroxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(7-hydroxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)methyl]piperidin-4-yl]carbamate (PubChem CID 86781855) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl N-[1-[(7-hydroxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(7-hydroxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)methyl]piperidin-4-yl]carbamate
PubChem CID86781855
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nametert-butyl N-[1-[(7-hydroxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2cc3c(cc2O)CCCC(=O)N3)CC1
InChIInChI=1S/C21H31N3O4/c1-21(2,3)28-20(27)22-16-7-9-24(10-8-16)13-15-11-17-14(12-18(15)25)5-4-6-19(26)23-17/h11-12,16,25H,4-10,13H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyGESHSCLHIKJHIH-UHFFFAOYSA-N
XLogP3.16
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[(7-hydroxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)methyl]piperidin-4-yl]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

tert-butyl N-[1-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]methyl]piperidin-4-yl]carbamate
CID 87256122
tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
CID 91641735
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate
CID 170453843
methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422599
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
tert-butyl N-[1-[(5-fluorothiophen-2-yl)methyl]piperidin-4-yl]carbamate
CID 50896527
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860
tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994003
tert-butyl N-[1-[[2-[methyl(propan-2-yl)amino]phenyl]methyl]piperidin-4-yl]carbamate
CID 58006279

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(7-hydroxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(7-hydroxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)methyl]piperidin-4-yl]carbamate (CID 86781855) is tert-butyl N-[1-[(7-hydroxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(7-hydroxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(7-hydroxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2cc3c(cc2O)CCCC(=O)N3)CC1.
What is the InChIKey of tert-butyl N-[1-[(7-hydroxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)methyl]piperidin-4-yl]carbamate?
The InChIKey is GESHSCLHIKJHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-21(2,3)28-20(27)22-16-7-9-24(10-8-16)13-15-11-17-14(12-18(15)25)5-4-6-19(26)23-17/h11-12,16,25H,4-10,13H2,1-3H3,(H,22,27)(H,23,26).
What are the key properties of tert-butyl N-[1-[(7-hydroxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(7-hydroxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)methyl]piperidin-4-yl]carbamate has a molecular weight of 389.50 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(7-hydroxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 86781855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).