tert-butyl N-[(2S)-1-[[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate

C19H29N3O4 — CID 70088426

IUPACtert-butyl N-[(2S)-1-[[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NC1=C2C=CCC[C@H]2CCN(C)C1=O
InChIInChI=1S/C19H29N3O4/c1-12(20-18(25)26-19(2,3)4)16(23)21-15-14-9-7-6-8-13(14)10-11-22(5)17(15)24/h7,9,12-13H,6,8,10-11H2,1-5H3,(H,20,25)(H,21,23)/t12-,13-/m0/s1
InChIKeyZAGBWAUDOKPRFM-STQMWFEESA-N
MW363.46 g/mol
LogP2.10
Rot. Bonds3

About tert-butyl N-[(2S)-1-[[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 70088426) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID70088426
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nametert-butyl N-[(2S)-1-[[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NC1=C2C=CCC[C@H]2CCN(C)C1=O
InChIInChI=1S/C19H29N3O4/c1-12(20-18(25)26-19(2,3)4)16(23)21-15-14-9-7-6-8-13(14)10-11-22(5)17(15)24/h7,9,12-13H,6,8,10-11H2,1-5H3,(H,20,25)(H,21,23)/t12-,13-/m0/s1
InChIKeyZAGBWAUDOKPRFM-STQMWFEESA-N
XLogP2.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate (CID 70088426) is tert-butyl N-[(2S)-1-[[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1=C2C=CCC[C@H]2CCN(C)C1=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is ZAGBWAUDOKPRFM-STQMWFEESA-N. The full InChI is InChI=1S/C19H29N3O4/c1-12(20-18(25)26-19(2,3)4)16(23)21-15-14-9-7-6-8-13(14)10-11-22(5)17(15)24/h7,9,12-13H,6,8,10-11H2,1-5H3,(H,20,25)(H,21,23)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 363.46 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70088426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).