(1S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine

C19H26N4O2 — CID 97079311

IUPAC(1S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine
SMILESCC(C)[C@H](NCc1cccc2c1OCCCO2)c1nnc2n1CCC2
InChIInChI=1S/C19H26N4O2/c1-13(2)17(19-22-21-16-8-4-9-23(16)19)20-12-14-6-3-7-15-18(14)25-11-5-10-24-15/h3,6-7,13,17,20H,4-5,8-12H2,1-2H3/t17-/m0/s1
InChIKeySAPJHQFRWKQDFH-KRWDZBQOSA-N
MW342.44 g/mol
LogP2.87
Rot. Bonds5

About (1S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine

(1S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine (PubChem CID 97079311) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (1S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name(1S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine
PubChem CID97079311
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(1S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine
SMILESCC(C)[C@H](NCc1cccc2c1OCCCO2)c1nnc2n1CCC2
InChIInChI=1S/C19H26N4O2/c1-13(2)17(19-22-21-16-8-4-9-23(16)19)20-12-14-6-3-7-15-18(14)25-11-5-10-24-15/h3,6-7,13,17,20H,4-5,8-12H2,1-2H3/t17-/m0/s1
InChIKeySAPJHQFRWKQDFH-KRWDZBQOSA-N
XLogP2.87
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine?
The IUPAC name of (1S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine (CID 97079311) is (1S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine.
What is the SMILES notation for (1S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine?
The canonical SMILES for (1S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine is CC(C)[C@H](NCc1cccc2c1OCCCO2)c1nnc2n1CCC2.
What is the InChIKey of (1S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine?
The InChIKey is SAPJHQFRWKQDFH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-13(2)17(19-22-21-16-8-4-9-23(16)19)20-12-14-6-3-7-15-18(14)25-11-5-10-24-15/h3,6-7,13,17,20H,4-5,8-12H2,1-2H3/t17-/m0/s1.
What are the key properties of (1S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine?
(1S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine has a molecular weight of 342.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine is sourced from PubChem (CID 97079311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).