(6S)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-6-phenylmethoxy-1,4-diazepan-2-one

C23H30N4O4 — CID 26215607

IUPAC(6S)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-6-phenylmethoxy-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@@H](OCc2ccccc2)CN(C(=O)CCc2ccc(=O)[nH]n2)CC1=O
InChIInChI=1S/C23H30N4O4/c1-17(2)12-26-13-20(31-16-18-6-4-3-5-7-18)14-27(15-23(26)30)22(29)11-9-19-8-10-21(28)25-24-19/h3-8,10,17,20H,9,11-16H2,1-2H3,(H,25,28)/t20-/m1/s1
InChIKeyNVZWLHZDEMHDFT-HXUWFJFHSA-N
MW426.52 g/mol
LogP1.61
Rot. Bonds8

About (6S)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-6-phenylmethoxy-1,4-diazepan-2-one

(6S)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-6-phenylmethoxy-1,4-diazepan-2-one (PubChem CID 26215607) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is (6S)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-6-phenylmethoxy-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-6-phenylmethoxy-1,4-diazepan-2-one
PubChem CID26215607
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name(6S)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-6-phenylmethoxy-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@@H](OCc2ccccc2)CN(C(=O)CCc2ccc(=O)[nH]n2)CC1=O
InChIInChI=1S/C23H30N4O4/c1-17(2)12-26-13-20(31-16-18-6-4-3-5-7-18)14-27(15-23(26)30)22(29)11-9-19-8-10-21(28)25-24-19/h3-8,10,17,20H,9,11-16H2,1-2H3,(H,25,28)/t20-/m1/s1
InChIKeyNVZWLHZDEMHDFT-HXUWFJFHSA-N
XLogP1.61
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-6-phenylmethoxy-1,4-diazepan-2-one?
The IUPAC name of (6S)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-6-phenylmethoxy-1,4-diazepan-2-one (CID 26215607) is (6S)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-6-phenylmethoxy-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-6-phenylmethoxy-1,4-diazepan-2-one?
The canonical SMILES for (6S)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-6-phenylmethoxy-1,4-diazepan-2-one is CC(C)CN1C[C@@H](OCc2ccccc2)CN(C(=O)CCc2ccc(=O)[nH]n2)CC1=O.
What is the InChIKey of (6S)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-6-phenylmethoxy-1,4-diazepan-2-one?
The InChIKey is NVZWLHZDEMHDFT-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-17(2)12-26-13-20(31-16-18-6-4-3-5-7-18)14-27(15-23(26)30)22(29)11-9-19-8-10-21(28)25-24-19/h3-8,10,17,20H,9,11-16H2,1-2H3,(H,25,28)/t20-/m1/s1.
What are the key properties of (6S)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-6-phenylmethoxy-1,4-diazepan-2-one?
(6S)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-6-phenylmethoxy-1,4-diazepan-2-one has a molecular weight of 426.52 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-6-phenylmethoxy-1,4-diazepan-2-one is sourced from PubChem (CID 26215607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).