(2S)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one

C16H20N4O3 — CID 99943592

IUPAC(2S)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOc1cccc2c1OCCCN(C(=O)[C@H](C)n1cncn1)C2
InChIInChI=1S/C16H20N4O3/c1-12(20-11-17-10-18-20)16(21)19-7-4-8-23-15-13(9-19)5-3-6-14(15)22-2/h3,5-6,10-12H,4,7-9H2,1-2H3/t12-/m0/s1
InChIKeyAYPUXWOFXUIOOC-LBPRGKRZSA-N
MW316.36 g/mol
LogP1.66
Rot. Bonds3

About (2S)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one

(2S)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 99943592) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2S)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID99943592
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(2S)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOc1cccc2c1OCCCN(C(=O)[C@H](C)n1cncn1)C2
InChIInChI=1S/C16H20N4O3/c1-12(20-11-17-10-18-20)16(21)19-7-4-8-23-15-13(9-19)5-3-6-14(15)22-2/h3,5-6,10-12H,4,7-9H2,1-2H3/t12-/m0/s1
InChIKeyAYPUXWOFXUIOOC-LBPRGKRZSA-N
XLogP1.66
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

10-methoxy-5-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
CID 124731591
(2R)-2-amino-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-4-methylpentan-1-one
CID 56878940
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 36991296
10-methoxy-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxamide
CID 126426430
1-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)phenyl]ethanone
CID 77091655
2,3-dihydro-1-benzofuran-2-yl-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 77084904
1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 77083454
1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 77090071
(2R)-N-cyclopentyl-2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)propanamide
CID 95131777
N-cyclopentyl-2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)propanamide
CID 50969860
2,5-dihydro-1H-pyrrol-2-yl-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 122564327
3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 72925186

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one (CID 99943592) is (2S)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one is COc1cccc2c1OCCCN(C(=O)[C@H](C)n1cncn1)C2.
What is the InChIKey of (2S)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is AYPUXWOFXUIOOC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-12(20-11-17-10-18-20)16(21)19-7-4-8-23-15-13(9-19)5-3-6-14(15)22-2/h3,5-6,10-12H,4,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
(2S)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 316.36 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 99943592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).