(6R)-1-(oxan-4-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepane-6-carboxamide

C18H31N5O2 — CID 124977669

IUPAC(6R)-1-(oxan-4-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepane-6-carboxamide
SMILESCc1nn(C)c(C)c1CN1CCN(C2CCOCC2)C[C@H](C(N)=O)C1
InChIInChI=1S/C18H31N5O2/c1-13-17(14(2)21(3)20-13)12-22-6-7-23(11-15(10-22)18(19)24)16-4-8-25-9-5-16/h15-16H,4-12H2,1-3H3,(H2,19,24)/t15-/m1/s1
InChIKeyLOCVXDVJVQZYOU-OAHLLOKOSA-N
MW349.48 g/mol
LogP0.44
Rot. Bonds4

About (6R)-1-(oxan-4-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepane-6-carboxamide

(6R)-1-(oxan-4-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepane-6-carboxamide (PubChem CID 124977669) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is (6R)-1-(oxan-4-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6R)-1-(oxan-4-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepane-6-carboxamide
PubChem CID124977669
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name(6R)-1-(oxan-4-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepane-6-carboxamide
SMILESCc1nn(C)c(C)c1CN1CCN(C2CCOCC2)C[C@H](C(N)=O)C1
InChIInChI=1S/C18H31N5O2/c1-13-17(14(2)21(3)20-13)12-22-6-7-23(11-15(10-22)18(19)24)16-4-8-25-9-5-16/h15-16H,4-12H2,1-3H3,(H2,19,24)/t15-/m1/s1
InChIKeyLOCVXDVJVQZYOU-OAHLLOKOSA-N
XLogP0.44
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-(oxan-4-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepane-6-carboxamide?
The IUPAC name of (6R)-1-(oxan-4-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepane-6-carboxamide (CID 124977669) is (6R)-1-(oxan-4-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6R)-1-(oxan-4-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6R)-1-(oxan-4-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepane-6-carboxamide is Cc1nn(C)c(C)c1CN1CCN(C2CCOCC2)C[C@H](C(N)=O)C1.
What is the InChIKey of (6R)-1-(oxan-4-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepane-6-carboxamide?
The InChIKey is LOCVXDVJVQZYOU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-13-17(14(2)21(3)20-13)12-22-6-7-23(11-15(10-22)18(19)24)16-4-8-25-9-5-16/h15-16H,4-12H2,1-3H3,(H2,19,24)/t15-/m1/s1.
What are the key properties of (6R)-1-(oxan-4-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepane-6-carboxamide?
(6R)-1-(oxan-4-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepane-6-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(oxan-4-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124977669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).