(3S)-3-methyl-4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]-1,4-diazepan-2-one

C16H24N4O3 — CID 136588045

IUPAC(3S)-3-methyl-4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]-1,4-diazepan-2-one
SMILESCc1c(C(=O)N2CCCNC(=O)[C@@H]2C)cnn1C1CCOCC1
InChIInChI=1S/C16H24N4O3/c1-11-14(10-18-20(11)13-4-8-23-9-5-13)16(22)19-7-3-6-17-15(21)12(19)2/h10,12-13H,3-9H2,1-2H3,(H,17,21)/t12-/m0/s1
InChIKeyWPPXXTWGRXIERT-LBPRGKRZSA-N
MW320.39 g/mol
LogP0.89
Rot. Bonds2

About (3S)-3-methyl-4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]-1,4-diazepan-2-one

(3S)-3-methyl-4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]-1,4-diazepan-2-one (PubChem CID 136588045) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3S)-3-methyl-4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]-1,4-diazepan-2-one
PubChem CID136588045
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name(3S)-3-methyl-4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]-1,4-diazepan-2-one
SMILESCc1c(C(=O)N2CCCNC(=O)[C@@H]2C)cnn1C1CCOCC1
InChIInChI=1S/C16H24N4O3/c1-11-14(10-18-20(11)13-4-8-23-9-5-13)16(22)19-7-3-6-17-15(21)12(19)2/h10,12-13H,3-9H2,1-2H3,(H,17,21)/t12-/m0/s1
InChIKeyWPPXXTWGRXIERT-LBPRGKRZSA-N
XLogP0.89
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]-1,4-diazepan-2-one?
The IUPAC name of (3S)-3-methyl-4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]-1,4-diazepan-2-one (CID 136588045) is (3S)-3-methyl-4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-3-methyl-4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]-1,4-diazepan-2-one?
The canonical SMILES for (3S)-3-methyl-4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]-1,4-diazepan-2-one is Cc1c(C(=O)N2CCCNC(=O)[C@@H]2C)cnn1C1CCOCC1.
What is the InChIKey of (3S)-3-methyl-4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]-1,4-diazepan-2-one?
The InChIKey is WPPXXTWGRXIERT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-11-14(10-18-20(11)13-4-8-23-9-5-13)16(22)19-7-3-6-17-15(21)12(19)2/h10,12-13H,3-9H2,1-2H3,(H,17,21)/t12-/m0/s1.
What are the key properties of (3S)-3-methyl-4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]-1,4-diazepan-2-one?
(3S)-3-methyl-4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]-1,4-diazepan-2-one has a molecular weight of 320.39 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 136588045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).