(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

C14H21N3O3 — CID 88929089

IUPAC(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
SMILESC=C1CC[C@H](C)C(=O)N2[C@H](C(=O)NCC=O)CCCN12
InChIInChI=1S/C14H21N3O3/c1-10-5-6-11(2)16-8-3-4-12(17(16)14(10)20)13(19)15-7-9-18/h9-10,12H,2-8H2,1H3,(H,15,19)/t10-,12-/m0/s1
InChIKeyBRUMKVGELMKZJF-JQWIXIFHSA-N
MW279.34 g/mol
LogP0.45
Rot. Bonds3

About (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

(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 (PubChem CID 88929089) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88929089
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(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
SMILESC=C1CC[C@H](C)C(=O)N2[C@H](C(=O)NCC=O)CCCN12
InChIInChI=1S/C14H21N3O3/c1-10-5-6-11(2)16-8-3-4-12(17(16)14(10)20)13(19)15-7-9-18/h9-10,12H,2-8H2,1H3,(H,15,19)/t10-,12-/m0/s1
InChIKeyBRUMKVGELMKZJF-JQWIXIFHSA-N
XLogP0.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.45
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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC[C@H](C)C(=O)N2[C@H](C(=O)NCC=O)CCCN12.
What is the InChIKey of (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?
The InChIKey is BRUMKVGELMKZJF-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10-5-6-11(2)16-8-3-4-12(17(16)14(10)20)13(19)15-7-9-18/h9-10,12H,2-8H2,1H3,(H,15,19)/t10-,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 279.34 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88929089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).