(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

C14H25N3O — CID 59033215

IUPAC(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
SMILESC=C1CC[C@H](NC(C)C)C(=O)N2[C@H](C)CCCN12
InChIInChI=1S/C14H25N3O/c1-10(2)15-13-8-7-11(3)16-9-5-6-12(4)17(16)14(13)18/h10,12-13,15H,3,5-9H2,1-2,4H3/t12-,13+/m1/s1
InChIKeyIPVFERJGSXPDBJ-OLZOCXBDSA-N
MW251.37 g/mol
LogP1.89
Rot. Bonds2

About (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

(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 (PubChem CID 59033215) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59033215
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name(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
SMILESC=C1CC[C@H](NC(C)C)C(=O)N2[C@H](C)CCCN12
InChIInChI=1S/C14H25N3O/c1-10(2)15-13-8-7-11(3)16-9-5-6-12(4)17(16)14(13)18/h10,12-13,15H,3,5-9H2,1-2,4H3/t12-,13+/m1/s1
InChIKeyIPVFERJGSXPDBJ-OLZOCXBDSA-N
XLogP1.89
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

4-Acetyl-7-(methylamino)-1,2,3,4,7,8-hexahydropyridazino[1,2-a]diazepin-6-one
CID 53652478
(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
4-methyl-7-(methylamino)-10-methylidene-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-6-one
CID 59730870
1-Methyl-4-(methylamino)-7-methylidene-2-propan-2-yldiazepan-3-one
CID 59730882
(4S)-2-[(2R)-butan-2-yl]-7-methylidene-4-(propan-2-ylamino)-2-aza-1-azanidacycloheptan-3-one;yttrium
CID 60104946
(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
1-Methyl-3-(methylamino)-7-methylideneazepan-2-one
CID 89268207
1-Ethyl-3-(methylamino)-7-methylideneazepan-2-one
CID 89268208
3-(Methylamino)-7-methylidene-1-propan-2-ylazepan-2-one
CID 89268209
1-Cyclohexyl-3-(methylamino)-7-methylideneazepan-2-one
CID 89268227
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
3-(Methylamino)-6-methylidenepiperidin-2-one
CID 132135335

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC[C@H](NC(C)C)C(=O)N2[C@H](C)CCCN12.
What is the InChIKey of (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?
The InChIKey is IPVFERJGSXPDBJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H25N3O/c1-10(2)15-13-8-7-11(3)16-9-5-6-12(4)17(16)14(13)18/h10,12-13,15H,3,5-9H2,1-2,4H3/t12-,13+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 251.37 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59033215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).