tert-butyl N-[(3S)-7-(2,3-dihydro-1H-tetrazol-5-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate

C16H22N6O3 — CID 90351163

IUPACtert-butyl N-[(3S)-7-(2,3-dihydro-1H-tetrazol-5-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2cc(C3=NNNN3)ccc2NC1=O
InChIInChI=1S/C16H22N6O3/c1-16(2,3)25-15(24)18-12-7-4-9-8-10(13-19-21-22-20-13)5-6-11(9)17-14(12)23/h5-6,8,12,21-22H,4,7H2,1-3H3,(H,17,23)(H,18,24)(H,19,20)/t12-/m0/s1
InChIKeyJJBJVZPOGOJIBY-LBPRGKRZSA-N
MW346.39 g/mol
LogP0.74
Rot. Bonds2

About tert-butyl N-[(3S)-7-(2,3-dihydro-1H-tetrazol-5-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate

tert-butyl N-[(3S)-7-(2,3-dihydro-1H-tetrazol-5-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate (PubChem CID 90351163) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is tert-butyl N-[(3S)-7-(2,3-dihydro-1H-tetrazol-5-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-7-(2,3-dihydro-1H-tetrazol-5-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
PubChem CID90351163
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Nametert-butyl N-[(3S)-7-(2,3-dihydro-1H-tetrazol-5-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2cc(C3=NNNN3)ccc2NC1=O
InChIInChI=1S/C16H22N6O3/c1-16(2,3)25-15(24)18-12-7-4-9-8-10(13-19-21-22-20-13)5-6-11(9)17-14(12)23/h5-6,8,12,21-22H,4,7H2,1-3H3,(H,17,23)(H,18,24)(H,19,20)/t12-/m0/s1
InChIKeyJJBJVZPOGOJIBY-LBPRGKRZSA-N
XLogP0.74
TPSA115.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(3S)-7-(2,3-dihydro-1H-tetrazol-5-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-7-(2,3-dihydro-1H-tetrazol-5-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-7-(2,3-dihydro-1H-tetrazol-5-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate (CID 90351163) is tert-butyl N-[(3S)-7-(2,3-dihydro-1H-tetrazol-5-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-7-(2,3-dihydro-1H-tetrazol-5-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-7-(2,3-dihydro-1H-tetrazol-5-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCc2cc(C3=NNNN3)ccc2NC1=O.
What is the InChIKey of tert-butyl N-[(3S)-7-(2,3-dihydro-1H-tetrazol-5-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate?
The InChIKey is JJBJVZPOGOJIBY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-16(2,3)25-15(24)18-12-7-4-9-8-10(13-19-21-22-20-13)5-6-11(9)17-14(12)23/h5-6,8,12,21-22H,4,7H2,1-3H3,(H,17,23)(H,18,24)(H,19,20)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-7-(2,3-dihydro-1H-tetrazol-5-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate?
tert-butyl N-[(3S)-7-(2,3-dihydro-1H-tetrazol-5-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate has a molecular weight of 346.39 g/mol, XLogP of 0.74, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-7-(2,3-dihydro-1H-tetrazol-5-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate is sourced from PubChem (CID 90351163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).