(2S)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one

C18H30N4O3 — CID 129330561

IUPAC(2S)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one
SMILESCc1nc(CN(C)[C@H]2CCCN(C(=O)[C@H](C)OCC3CC3)CC2)no1
InChIInChI=1S/C18H30N4O3/c1-13(24-12-15-6-7-15)18(23)22-9-4-5-16(8-10-22)21(3)11-17-19-14(2)25-20-17/h13,15-16H,4-12H2,1-3H3/t13-,16-/m0/s1
InChIKeyAUMXNMHKSFVNCO-BBRMVZONSA-N
MW350.46 g/mol
LogP2.01
Rot. Bonds7

About (2S)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one

(2S)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one (PubChem CID 129330561) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2S)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one
PubChem CID129330561
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name(2S)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one
SMILESCc1nc(CN(C)[C@H]2CCCN(C(=O)[C@H](C)OCC3CC3)CC2)no1
InChIInChI=1S/C18H30N4O3/c1-13(24-12-15-6-7-15)18(23)22-9-4-5-16(8-10-22)21(3)11-17-19-14(2)25-20-17/h13,15-16H,4-12H2,1-3H3/t13-,16-/m0/s1
InChIKeyAUMXNMHKSFVNCO-BBRMVZONSA-N
XLogP2.01
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one (CID 129330561) is (2S)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one is Cc1nc(CN(C)[C@H]2CCCN(C(=O)[C@H](C)OCC3CC3)CC2)no1.
What is the InChIKey of (2S)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one?
The InChIKey is AUMXNMHKSFVNCO-BBRMVZONSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-13(24-12-15-6-7-15)18(23)22-9-4-5-16(8-10-22)21(3)11-17-19-14(2)25-20-17/h13,15-16H,4-12H2,1-3H3/t13-,16-/m0/s1.
What are the key properties of (2S)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one?
(2S)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one has a molecular weight of 350.46 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one is sourced from PubChem (CID 129330561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).