(6R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine

C17H21ClN4O2 — CID 95149718

IUPAC(6R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
SMILESCc1nnc2n1C[C@H](NCc1cc(Cl)c3c(c1)OCCCO3)CC2
InChIInChI=1S/C17H21ClN4O2/c1-11-20-21-16-4-3-13(10-22(11)16)19-9-12-7-14(18)17-15(8-12)23-5-2-6-24-17/h7-8,13,19H,2-6,9-10H2,1H3/t13-/m1/s1
InChIKeyCGGSCSCEYSXXIQ-CYBMUJFWSA-N
MW348.83 g/mol
LogP2.51
Rot. Bonds3

About (6R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine

(6R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine (PubChem CID 95149718) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is (6R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine.

Molecular Properties

Compound Name(6R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
PubChem CID95149718
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name(6R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
SMILESCc1nnc2n1C[C@H](NCc1cc(Cl)c3c(c1)OCCCO3)CC2
InChIInChI=1S/C17H21ClN4O2/c1-11-20-21-16-4-3-13(10-22(11)16)19-9-12-7-14(18)17-15(8-12)23-5-2-6-24-17/h7-8,13,19H,2-6,9-10H2,1H3/t13-/m1/s1
InChIKeyCGGSCSCEYSXXIQ-CYBMUJFWSA-N
XLogP2.51
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentanamine
CID 43087524
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 43217019
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclohexanamine
CID 43216998
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-dioxothiolan-3-amine
CID 9113001
3-methyl-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 86772880
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethylcyclohexan-1-amine
CID 63454424
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-3-amine
CID 63360473
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119125297
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethylpiperidin-3-amine
CID 61169201
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylcyclopentan-1-amine
CID 55173003
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine
CID 103711558

Frequently Asked Questions

What is the IUPAC name of (6R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The IUPAC name of (6R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine (CID 95149718) is (6R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine.
What is the SMILES notation for (6R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The canonical SMILES for (6R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine is Cc1nnc2n1C[C@H](NCc1cc(Cl)c3c(c1)OCCCO3)CC2.
What is the InChIKey of (6R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The InChIKey is CGGSCSCEYSXXIQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-11-20-21-16-4-3-13(10-22(11)16)19-9-12-7-14(18)17-15(8-12)23-5-2-6-24-17/h7-8,13,19H,2-6,9-10H2,1H3/t13-/m1/s1.
What are the key properties of (6R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
(6R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine has a molecular weight of 348.83 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine is sourced from PubChem (CID 95149718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).