(4S)-4-ethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]azepane-1-carboxamide

C14H22N4O2 — CID 164642768

IUPAC(4S)-4-ethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]azepane-1-carboxamide
SMILESCC[C@H]1CCCN(C(=O)NCc2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C14H22N4O2/c1-2-11-4-3-8-18(9-7-11)14(20)15-10-12-5-6-13(19)17-16-12/h5-6,11H,2-4,7-10H2,1H3,(H,15,20)(H,17,19)/t11-/m0/s1
InChIKeyXDBCHSZBXWVPOX-NSHDSACASA-N
MW278.36 g/mol
LogP1.49
Rot. Bonds3

About (4S)-4-ethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]azepane-1-carboxamide

(4S)-4-ethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]azepane-1-carboxamide (PubChem CID 164642768) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is (4S)-4-ethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(4S)-4-ethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]azepane-1-carboxamide
PubChem CID164642768
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name(4S)-4-ethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]azepane-1-carboxamide
SMILESCC[C@H]1CCCN(C(=O)NCc2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C14H22N4O2/c1-2-11-4-3-8-18(9-7-11)14(20)15-10-12-5-6-13(19)17-16-12/h5-6,11H,2-4,7-10H2,1H3,(H,15,20)(H,17,19)/t11-/m0/s1
InChIKeyXDBCHSZBXWVPOX-NSHDSACASA-N
XLogP1.49
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]azepane-1-carboxamide?
The IUPAC name of (4S)-4-ethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]azepane-1-carboxamide (CID 164642768) is (4S)-4-ethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]azepane-1-carboxamide.
What is the SMILES notation for (4S)-4-ethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]azepane-1-carboxamide?
The canonical SMILES for (4S)-4-ethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]azepane-1-carboxamide is CC[C@H]1CCCN(C(=O)NCc2ccc(=O)[nH]n2)CC1.
What is the InChIKey of (4S)-4-ethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]azepane-1-carboxamide?
The InChIKey is XDBCHSZBXWVPOX-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N4O2/c1-2-11-4-3-8-18(9-7-11)14(20)15-10-12-5-6-13(19)17-16-12/h5-6,11H,2-4,7-10H2,1H3,(H,15,20)(H,17,19)/t11-/m0/s1.
What are the key properties of (4S)-4-ethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]azepane-1-carboxamide?
(4S)-4-ethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]azepane-1-carboxamide has a molecular weight of 278.36 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]azepane-1-carboxamide is sourced from PubChem (CID 164642768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).