tert-butyl N-[6-(1-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)-2-azaspiro[3.3]heptan-2-yl]carbamate

C22H31N3O3 — CID 170159938

IUPACtert-butyl N-[6-(1-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)-2-azaspiro[3.3]heptan-2-yl]carbamate
SMILESCC1c2ccccc2CCC(=O)N1C1CC2(C1)CN(NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H31N3O3/c1-15-18-8-6-5-7-16(18)9-10-19(26)25(15)17-11-22(12-17)13-24(14-22)23-20(27)28-21(2,3)4/h5-8,15,17H,9-14H2,1-4H3,(H,23,27)
InChIKeyFSRFDBMBQXDLPI-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl N-[6-(1-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)-2-azaspiro[3.3]heptan-2-yl]carbamate

tert-butyl N-[6-(1-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)-2-azaspiro[3.3]heptan-2-yl]carbamate (PubChem CID 170159938) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl N-[6-(1-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)-2-azaspiro[3.3]heptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(1-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)-2-azaspiro[3.3]heptan-2-yl]carbamate
PubChem CID170159938
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nametert-butyl N-[6-(1-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)-2-azaspiro[3.3]heptan-2-yl]carbamate
SMILESCC1c2ccccc2CCC(=O)N1C1CC2(C1)CN(NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H31N3O3/c1-15-18-8-6-5-7-16(18)9-10-19(26)25(15)17-11-22(12-17)13-24(14-22)23-20(27)28-21(2,3)4/h5-8,15,17H,9-14H2,1-4H3,(H,23,27)
InChIKeyFSRFDBMBQXDLPI-UHFFFAOYSA-N
XLogP3.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[6-(1-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)-2-azaspiro[3.3]heptan-2-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-(3,4-dihydro-2H-quinolin-1-yl)carbamate
CID 150205749
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetic acid
CID 19385930
tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737
tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 163763965
tert-butyl N-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]carbamate
CID 134952104
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
tert-butyl N-[4-[2-oxo-2-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidin-1-yl]ethyl]phenyl]carbamate
CID 19030846
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780
tert-butyl N-(5-benzylsulfanyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate
CID 67132723
tert-butyl N-[(2R,4S,5R)-5-ethoxy-2-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamate
CID 167111515
tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidine-1-carboxylate
CID 18694366

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(1-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)-2-azaspiro[3.3]heptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(1-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)-2-azaspiro[3.3]heptan-2-yl]carbamate (CID 170159938) is tert-butyl N-[6-(1-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)-2-azaspiro[3.3]heptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(1-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)-2-azaspiro[3.3]heptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(1-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)-2-azaspiro[3.3]heptan-2-yl]carbamate is CC1c2ccccc2CCC(=O)N1C1CC2(C1)CN(NC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[6-(1-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)-2-azaspiro[3.3]heptan-2-yl]carbamate?
The InChIKey is FSRFDBMBQXDLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-15-18-8-6-5-7-16(18)9-10-19(26)25(15)17-11-22(12-17)13-24(14-22)23-20(27)28-21(2,3)4/h5-8,15,17H,9-14H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl N-[6-(1-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)-2-azaspiro[3.3]heptan-2-yl]carbamate?
tert-butyl N-[6-(1-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)-2-azaspiro[3.3]heptan-2-yl]carbamate has a molecular weight of 385.51 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(1-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)-2-azaspiro[3.3]heptan-2-yl]carbamate is sourced from PubChem (CID 170159938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).