(4S)-10-methylidene-6-oxo-N-(2-oxoethyl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

C13H19N3O3 — CID 58357189

IUPAC(4S)-10-methylidene-6-oxo-N-(2-oxoethyl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
SMILESC=C1CCCC(=O)N2[C@H](C(=O)NCC=O)CCCN12
InChIInChI=1S/C13H19N3O3/c1-10-4-2-6-12(18)16-11(5-3-8-15(10)16)13(19)14-7-9-17/h9,11H,1-8H2,(H,14,19)/t11-/m0/s1
InChIKeyMMXYFFQGGKKZTJ-NSHDSACASA-N
MW265.31 g/mol
LogP0.21
Rot. Bonds3

About (4S)-10-methylidene-6-oxo-N-(2-oxoethyl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

(4S)-10-methylidene-6-oxo-N-(2-oxoethyl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 58357189) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (4S)-10-methylidene-6-oxo-N-(2-oxoethyl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

Compound Name(4S)-10-methylidene-6-oxo-N-(2-oxoethyl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
PubChem CID58357189
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(4S)-10-methylidene-6-oxo-N-(2-oxoethyl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
SMILESC=C1CCCC(=O)N2[C@H](C(=O)NCC=O)CCCN12
InChIInChI=1S/C13H19N3O3/c1-10-4-2-6-12(18)16-11(5-3-8-15(10)16)13(19)14-7-9-17/h9,11H,1-8H2,(H,14,19)/t11-/m0/s1
InChIKeyMMXYFFQGGKKZTJ-NSHDSACASA-N
XLogP0.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-10-methylidene-6-oxo-N-(2-oxoethyl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
The IUPAC name of (4S)-10-methylidene-6-oxo-N-(2-oxoethyl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 58357189) is (4S)-10-methylidene-6-oxo-N-(2-oxoethyl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.
What is the SMILES notation for (4S)-10-methylidene-6-oxo-N-(2-oxoethyl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
The canonical SMILES for (4S)-10-methylidene-6-oxo-N-(2-oxoethyl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is C=C1CCCC(=O)N2[C@H](C(=O)NCC=O)CCCN12.
What is the InChIKey of (4S)-10-methylidene-6-oxo-N-(2-oxoethyl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
The InChIKey is MMXYFFQGGKKZTJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O3/c1-10-4-2-6-12(18)16-11(5-3-8-15(10)16)13(19)14-7-9-17/h9,11H,1-8H2,(H,14,19)/t11-/m0/s1.
What are the key properties of (4S)-10-methylidene-6-oxo-N-(2-oxoethyl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
(4S)-10-methylidene-6-oxo-N-(2-oxoethyl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 265.31 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-10-methylidene-6-oxo-N-(2-oxoethyl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 58357189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).