1-[(2S)-pyrrolidin-2-yl]-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine

C14H16N4O — CID 138379011

IUPAC1-[(2S)-pyrrolidin-2-yl]-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
SMILESc1ccc2c(c1)Cn1c(nnc1[C@@H]1CCCN1)CO2
InChIInChI=1S/C14H16N4O/c1-2-6-12-10(4-1)8-18-13(9-19-12)16-17-14(18)11-5-3-7-15-11/h1-2,4,6,11,15H,3,5,7-9H2/t11-/m0/s1
InChIKeyDKUDVHVGHVYVST-NSHDSACASA-N
MW256.31 g/mol
LogP1.64
Rot. Bonds1

About 1-[(2S)-pyrrolidin-2-yl]-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine

1-[(2S)-pyrrolidin-2-yl]-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine (PubChem CID 138379011) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-[(2S)-pyrrolidin-2-yl]-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine.

Molecular Properties

Compound Name1-[(2S)-pyrrolidin-2-yl]-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
PubChem CID138379011
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name1-[(2S)-pyrrolidin-2-yl]-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
SMILESc1ccc2c(c1)Cn1c(nnc1[C@@H]1CCCN1)CO2
InChIInChI=1S/C14H16N4O/c1-2-6-12-10(4-1)8-18-13(9-19-12)16-17-14(18)11-5-3-7-15-11/h1-2,4,6,11,15H,3,5,7-9H2/t11-/m0/s1
InChIKeyDKUDVHVGHVYVST-NSHDSACASA-N
XLogP1.64
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-pyrrolidin-2-yl]-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine with MolForge

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Related Compounds

1-piperidin-3-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine;hydrochloride
CID 154924166
1-(3-methyl-1,2-oxazol-5-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
CID 138383072
1-(1-methylimidazol-2-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
CID 138377665
3-(azocan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 114239810
3-(azocan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 114239815
7-[(2-methylphenyl)methyl]-3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 95834004
3-(3,4-dihydro-2H-chromen-3-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900644
4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 102819521
6-fluoro-3-pyrrolidin-2-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 84750912
1-(3,4,5-trimethoxyphenyl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
CID 155910154
3-piperidin-2-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 24711632
6-methyl-3-piperidin-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117148558

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-pyrrolidin-2-yl]-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine?
The IUPAC name of 1-[(2S)-pyrrolidin-2-yl]-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine (CID 138379011) is 1-[(2S)-pyrrolidin-2-yl]-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine.
What is the SMILES notation for 1-[(2S)-pyrrolidin-2-yl]-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine?
The canonical SMILES for 1-[(2S)-pyrrolidin-2-yl]-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine is c1ccc2c(c1)Cn1c(nnc1[C@@H]1CCCN1)CO2.
What is the InChIKey of 1-[(2S)-pyrrolidin-2-yl]-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine?
The InChIKey is DKUDVHVGHVYVST-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N4O/c1-2-6-12-10(4-1)8-18-13(9-19-12)16-17-14(18)11-5-3-7-15-11/h1-2,4,6,11,15H,3,5,7-9H2/t11-/m0/s1.
What are the key properties of 1-[(2S)-pyrrolidin-2-yl]-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine?
1-[(2S)-pyrrolidin-2-yl]-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine has a molecular weight of 256.31 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-pyrrolidin-2-yl]-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine is sourced from PubChem (CID 138379011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).