(4S)-1-(1H-indazol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine

C19H26N6O — CID 129344375

IUPAC(4S)-1-(1H-indazol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
SMILESCc1nc(CN(C)[C@H]2CCCN(Cc3cccc4cn[nH]c34)CC2)no1
InChIInChI=1S/C19H26N6O/c1-14-21-18(23-26-14)13-24(2)17-7-4-9-25(10-8-17)12-16-6-3-5-15-11-20-22-19(15)16/h3,5-6,11,17H,4,7-10,12-13H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyZGHGMSUORKUWIM-KRWDZBQOSA-N
MW354.46 g/mol
LogP2.74
Rot. Bonds5

About (4S)-1-(1H-indazol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine

(4S)-1-(1H-indazol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine (PubChem CID 129344375) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is (4S)-1-(1H-indazol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine.

Molecular Properties

Compound Name(4S)-1-(1H-indazol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
PubChem CID129344375
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name(4S)-1-(1H-indazol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
SMILESCc1nc(CN(C)[C@H]2CCCN(Cc3cccc4cn[nH]c34)CC2)no1
InChIInChI=1S/C19H26N6O/c1-14-21-18(23-26-14)13-24(2)17-7-4-9-25(10-8-17)12-16-6-3-5-15-11-20-22-19(15)16/h3,5-6,11,17H,4,7-10,12-13H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyZGHGMSUORKUWIM-KRWDZBQOSA-N
XLogP2.74
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1H-indol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine;hydrochloride
CID 120857600
(4S)-1-(imidazo[1,2-a]pyrimidin-3-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 129336107
1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 128998640
1-(2-amino-2-methylpropyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 120857603
N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-propan-2-yltriazol-4-yl)methyl]azepan-4-amine
CID 167765636
(4R)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)azepan-4-amine
CID 129339399
N-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine
CID 128972759
(4R)-1-(5-fluoropyrimidin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 129331525
2-[1-(1H-indazol-7-ylmethyl)piperidin-4-yl]-2-methylpropanoic acid
CID 167919240
3-[[3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]methyl]-1H-quinolin-2-one;hydroiodide
CID 154814702
N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 128998581
(4S)-N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 129330743

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(1H-indazol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine?
The IUPAC name of (4S)-1-(1H-indazol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine (CID 129344375) is (4S)-1-(1H-indazol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine.
What is the SMILES notation for (4S)-1-(1H-indazol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine?
The canonical SMILES for (4S)-1-(1H-indazol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine is Cc1nc(CN(C)[C@H]2CCCN(Cc3cccc4cn[nH]c34)CC2)no1.
What is the InChIKey of (4S)-1-(1H-indazol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine?
The InChIKey is ZGHGMSUORKUWIM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N6O/c1-14-21-18(23-26-14)13-24(2)17-7-4-9-25(10-8-17)12-16-6-3-5-15-11-20-22-19(15)16/h3,5-6,11,17H,4,7-10,12-13H2,1-2H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (4S)-1-(1H-indazol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine?
(4S)-1-(1H-indazol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine has a molecular weight of 354.46 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(1H-indazol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine is sourced from PubChem (CID 129344375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).