(3S)-3-amino-5-methyl-7-[1-[2-(methylamino)ethyl]tetrazol-5-yl]-2,3-dihydro-1,5-benzoxazepin-4-one

C14H19N7O2 — CID 134417450

IUPAC(3S)-3-amino-5-methyl-7-[1-[2-(methylamino)ethyl]tetrazol-5-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCNCCn1nnnc1-c1ccc2c(c1)N(C)C(=O)[C@@H](N)CO2
InChIInChI=1S/C14H19N7O2/c1-16-5-6-21-13(17-18-19-21)9-3-4-12-11(7-9)20(2)14(22)10(15)8-23-12/h3-4,7,10,16H,5-6,8,15H2,1-2H3/t10-/m0/s1
InChIKeyOJUGELUIYSPOII-JTQLQIEISA-N
MW317.35 g/mol
LogP-0.76
Rot. Bonds4

About (3S)-3-amino-5-methyl-7-[1-[2-(methylamino)ethyl]tetrazol-5-yl]-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-3-amino-5-methyl-7-[1-[2-(methylamino)ethyl]tetrazol-5-yl]-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 134417450) has the molecular formula C14H19N7O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is (3S)-3-amino-5-methyl-7-[1-[2-(methylamino)ethyl]tetrazol-5-yl]-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-amino-5-methyl-7-[1-[2-(methylamino)ethyl]tetrazol-5-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID134417450
Molecular FormulaC14H19N7O2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name(3S)-3-amino-5-methyl-7-[1-[2-(methylamino)ethyl]tetrazol-5-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCNCCn1nnnc1-c1ccc2c(c1)N(C)C(=O)[C@@H](N)CO2
InChIInChI=1S/C14H19N7O2/c1-16-5-6-21-13(17-18-19-21)9-3-4-12-11(7-9)20(2)14(22)10(15)8-23-12/h3-4,7,10,16H,5-6,8,15H2,1-2H3/t10-/m0/s1
InChIKeyOJUGELUIYSPOII-JTQLQIEISA-N
XLogP-0.76
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methyl-7-[1-[2-(methylamino)ethyl]tetrazol-5-yl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-amino-5-methyl-7-[1-[2-(methylamino)ethyl]tetrazol-5-yl]-2,3-dihydro-1,5-benzoxazepin-4-one (CID 134417450) is (3S)-3-amino-5-methyl-7-[1-[2-(methylamino)ethyl]tetrazol-5-yl]-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-amino-5-methyl-7-[1-[2-(methylamino)ethyl]tetrazol-5-yl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-amino-5-methyl-7-[1-[2-(methylamino)ethyl]tetrazol-5-yl]-2,3-dihydro-1,5-benzoxazepin-4-one is CNCCn1nnnc1-c1ccc2c(c1)N(C)C(=O)[C@@H](N)CO2.
What is the InChIKey of (3S)-3-amino-5-methyl-7-[1-[2-(methylamino)ethyl]tetrazol-5-yl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is OJUGELUIYSPOII-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N7O2/c1-16-5-6-21-13(17-18-19-21)9-3-4-12-11(7-9)20(2)14(22)10(15)8-23-12/h3-4,7,10,16H,5-6,8,15H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-amino-5-methyl-7-[1-[2-(methylamino)ethyl]tetrazol-5-yl]-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-3-amino-5-methyl-7-[1-[2-(methylamino)ethyl]tetrazol-5-yl]-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 317.35 g/mol, XLogP of -0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-methyl-7-[1-[2-(methylamino)ethyl]tetrazol-5-yl]-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 134417450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).