N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C18H24N4O — CID 75382592

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cc(C)c2c(c1)C(NCc1nnc3n1CCC3)CCCO2
InChIInChI=1S/C18H24N4O/c1-12-9-13(2)18-14(10-12)15(5-4-8-23-18)19-11-17-21-20-16-6-3-7-22(16)17/h9-10,15,19H,3-8,11H2,1-2H3
InChIKeyXLFMVWQMVGOMQN-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.84
Rot. Bonds3

About N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 75382592) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID75382592
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cc(C)c2c(c1)C(NCc1nnc3n1CCC3)CCCO2
InChIInChI=1S/C18H24N4O/c1-12-9-13(2)18-14(10-12)15(5-4-8-23-18)19-11-17-21-20-16-6-3-7-22(16)17/h9-10,15,19H,3-8,11H2,1-2H3
InChIKeyXLFMVWQMVGOMQN-UHFFFAOYSA-N
XLogP2.84
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 75382592) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1cc(C)c2c(c1)C(NCc1nnc3n1CCC3)CCCO2.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is XLFMVWQMVGOMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-12-9-13(2)18-14(10-12)15(5-4-8-23-18)19-11-17-21-20-16-6-3-7-22(16)17/h9-10,15,19H,3-8,11H2,1-2H3.
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 312.42 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 75382592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).