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

C15H23N3O5 — CID 123943559

IUPACacetic acid;(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.CC(=O)O
InChIInChI=1S/C13H19N3O3.C2H4O2/c1-10-4-2-6-12(18)16-11(5-3-8-15(10)16)13(19)14-7-9-17;1-2(3)4/h9,11H,1-8H2,(H,14,19);1H3,(H,3,4)/t11-;/m0./s1
InChIKeyGMZJYMVAIDPREB-MERQFXBCSA-N
MW325.37 g/mol
LogP0.30
Rot. Bonds3

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

acetic acid;(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 123943559) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is acetic acid;(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 Nameacetic acid;(4S)-10-methylidene-6-oxo-N-(2-oxoethyl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
PubChem CID123943559
Molecular FormulaC15H23N3O5
Molecular Weight325.37 g/mol
Exact Mass325.16
IUPAC Nameacetic acid;(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.CC(=O)O
InChIInChI=1S/C13H19N3O3.C2H4O2/c1-10-4-2-6-12(18)16-11(5-3-8-15(10)16)13(19)14-7-9-17;1-2(3)4/h9,11H,1-8H2,(H,14,19);1H3,(H,3,4)/t11-;/m0./s1
InChIKeyGMZJYMVAIDPREB-MERQFXBCSA-N
XLogP0.30
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(4R,7S)-4-methyl-10-methylidene-7-(propan-2-ylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-6-one
CID 59033215
4-methyl-7-(methylamino)-10-methylidene-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-6-one
CID 59730870
(4S,7S)-7-methyl-10-methylidene-6-oxo-N-(2-oxoethyl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 88929089

Frequently Asked Questions

What is the IUPAC name of acetic acid;(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 acetic acid;(4S)-10-methylidene-6-oxo-N-(2-oxoethyl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 123943559) is acetic acid;(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 acetic acid;(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 acetic acid;(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.CC(=O)O.
What is the InChIKey of acetic acid;(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 GMZJYMVAIDPREB-MERQFXBCSA-N. The full InChI is InChI=1S/C13H19N3O3.C2H4O2/c1-10-4-2-6-12(18)16-11(5-3-8-15(10)16)13(19)14-7-9-17;1-2(3)4/h9,11H,1-8H2,(H,14,19);1H3,(H,3,4)/t11-;/m0./s1.
What are the key properties of acetic acid;(4S)-10-methylidene-6-oxo-N-(2-oxoethyl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
acetic acid;(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 325.37 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(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 123943559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).