(5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-amine

C10H10FN5O — CID 139581196

IUPAC(5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-amine
SMILESNc1cccc2c1OC[C@@H](CF)n1nnnc1-2
InChIInChI=1S/C10H10FN5O/c11-4-6-5-17-9-7(2-1-3-8(9)12)10-13-14-15-16(6)10/h1-3,6H,4-5,12H2/t6-/m1/s1
InChIKeyQSWOSLPVDBWIRQ-ZCFIWIBFSA-N
MW235.22 g/mol
LogP0.83
Rot. Bonds1

About (5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-amine

(5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-amine (PubChem CID 139581196) has the molecular formula C10H10FN5O and a molecular weight of 235.22 g/mol. Its IUPAC name is (5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-amine.

Molecular Properties

Compound Name(5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-amine
PubChem CID139581196
Molecular FormulaC10H10FN5O
Molecular Weight235.22 g/mol
Exact Mass235.09
IUPAC Name(5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-amine
SMILESNc1cccc2c1OC[C@@H](CF)n1nnnc1-2
InChIInChI=1S/C10H10FN5O/c11-4-6-5-17-9-7(2-1-3-8(9)12)10-13-14-15-16(6)10/h1-3,6H,4-5,12H2/t6-/m1/s1
InChIKeyQSWOSLPVDBWIRQ-ZCFIWIBFSA-N
XLogP0.83
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-amine?
The IUPAC name of (5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-amine (CID 139581196) is (5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-amine.
What is the SMILES notation for (5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-amine?
The canonical SMILES for (5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-amine is Nc1cccc2c1OC[C@@H](CF)n1nnnc1-2.
What is the InChIKey of (5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-amine?
The InChIKey is QSWOSLPVDBWIRQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H10FN5O/c11-4-6-5-17-9-7(2-1-3-8(9)12)10-13-14-15-16(6)10/h1-3,6H,4-5,12H2/t6-/m1/s1.
What are the key properties of (5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-amine?
(5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-amine has a molecular weight of 235.22 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-amine is sourced from PubChem (CID 139581196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).