(5R)-9-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C19H26N4O — CID 97229227

IUPAC(5R)-9-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc2c1OCCC[C@H]2NCc1nnc2n1CCCCC2
InChIInChI=1S/C19H26N4O/c1-14-7-5-8-15-16(9-6-12-24-19(14)15)20-13-18-22-21-17-10-3-2-4-11-23(17)18/h5,7-8,16,20H,2-4,6,9-13H2,1H3/t16-/m1/s1
InChIKeyRRVVVTYFRIEYLK-MRXNPFEDSA-N
MW326.44 g/mol
LogP3.32
Rot. Bonds3

About (5R)-9-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

(5R)-9-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 97229227) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (5R)-9-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name(5R)-9-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID97229227
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(5R)-9-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc2c1OCCC[C@H]2NCc1nnc2n1CCCCC2
InChIInChI=1S/C19H26N4O/c1-14-7-5-8-15-16(9-6-12-24-19(14)15)20-13-18-22-21-17-10-3-2-4-11-23(17)18/h5,7-8,16,20H,2-4,6,9-13H2,1H3/t16-/m1/s1
InChIKeyRRVVVTYFRIEYLK-MRXNPFEDSA-N
XLogP3.32
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R)-9-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

9-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 75382445
9-methyl-N-[(2-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 60912773
N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43763270
N-(furan-3-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 115711452
N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine
CID 60888767
N-(cyclopentylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775582
N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43759380
2-chloro-6-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
CID 107077638
4-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazin-1-amine
CID 83009870
N-[2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethyl]acetamide
CID 43770391
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentanamine
CID 60664034
N-[2-(cyclohexen-1-yl)ethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43766388

Frequently Asked Questions

What is the IUPAC name of (5R)-9-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of (5R)-9-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 97229227) is (5R)-9-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for (5R)-9-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for (5R)-9-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1cccc2c1OCCC[C@H]2NCc1nnc2n1CCCCC2.
What is the InChIKey of (5R)-9-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is RRVVVTYFRIEYLK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26N4O/c1-14-7-5-8-15-16(9-6-12-24-19(14)15)20-13-18-22-21-17-10-3-2-4-11-23(17)18/h5,7-8,16,20H,2-4,6,9-13H2,1H3/t16-/m1/s1.
What are the key properties of (5R)-9-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
(5R)-9-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 326.44 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 97229227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).