(6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one

C23H33N5O4 — CID 26138170

IUPAC(6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one
SMILESCOc1cccc(CO[C@@H]2CN(C(=O)CCCn3cncn3)CC(=O)N(CC(C)C)C2)c1
InChIInChI=1S/C23H33N5O4/c1-18(2)11-26-12-21(32-15-19-6-4-7-20(10-19)31-3)13-27(14-23(26)30)22(29)8-5-9-28-17-24-16-25-28/h4,6-7,10,16-18,21H,5,8-9,11-15H2,1-3H3/t21-/m0/s1
InChIKeyKCCSBGBQDYDYIP-NRFANRHFSA-N
MW443.55 g/mol
LogP1.98
Rot. Bonds10

About (6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one

(6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one (PubChem CID 26138170) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is (6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one
PubChem CID26138170
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name(6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one
SMILESCOc1cccc(CO[C@@H]2CN(C(=O)CCCn3cncn3)CC(=O)N(CC(C)C)C2)c1
InChIInChI=1S/C23H33N5O4/c1-18(2)11-26-12-21(32-15-19-6-4-7-20(10-19)31-3)13-27(14-23(26)30)22(29)8-5-9-28-17-24-16-25-28/h4,6-7,10,16-18,21H,5,8-9,11-15H2,1-3H3/t21-/m0/s1
InChIKeyKCCSBGBQDYDYIP-NRFANRHFSA-N
XLogP1.98
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one?
The IUPAC name of (6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one (CID 26138170) is (6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one?
The canonical SMILES for (6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one is COc1cccc(CO[C@@H]2CN(C(=O)CCCn3cncn3)CC(=O)N(CC(C)C)C2)c1.
What is the InChIKey of (6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one?
The InChIKey is KCCSBGBQDYDYIP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-18(2)11-26-12-21(32-15-19-6-4-7-20(10-19)31-3)13-27(14-23(26)30)22(29)8-5-9-28-17-24-16-25-28/h4,6-7,10,16-18,21H,5,8-9,11-15H2,1-3H3/t21-/m0/s1.
What are the key properties of (6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one?
(6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one has a molecular weight of 443.55 g/mol, XLogP of 1.98, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 26138170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).