2-[[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]amino]-N-methylideneprop-2-enimidamide

C15H19N5O2 — CID 134458710

IUPAC2-[[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]amino]-N-methylideneprop-2-enimidamide
SMILES[H]/N=C(\N=C)C(=C)N[C@H]1CCc2cn(C)c(=O)cc2N(C)C1=O
InChIInChI=1S/C15H19N5O2/c1-9(14(16)17-2)18-11-6-5-10-8-19(3)13(21)7-12(10)20(4)15(11)22/h7-8,11,16,18H,1-2,5-6H2,3-4H3/b16-14-/t11-/m0/s1
InChIKeyTWAIAKDFBPFVPO-NLPIWRNCSA-N
MW301.35 g/mol
LogP0.44
Rot. Bonds3

About 2-[[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]amino]-N-methylideneprop-2-enimidamide

2-[[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]amino]-N-methylideneprop-2-enimidamide (PubChem CID 134458710) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]amino]-N-methylideneprop-2-enimidamide.

Molecular Properties

Compound Name2-[[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]amino]-N-methylideneprop-2-enimidamide
PubChem CID134458710
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name2-[[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]amino]-N-methylideneprop-2-enimidamide
SMILES[H]/N=C(\N=C)C(=C)N[C@H]1CCc2cn(C)c(=O)cc2N(C)C1=O
InChIInChI=1S/C15H19N5O2/c1-9(14(16)17-2)18-11-6-5-10-8-19(3)13(21)7-12(10)20(4)15(11)22/h7-8,11,16,18H,1-2,5-6H2,3-4H3/b16-14-/t11-/m0/s1
InChIKeyTWAIAKDFBPFVPO-NLPIWRNCSA-N
XLogP0.44
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]amino]-N-methylideneprop-2-enimidamide?
The IUPAC name of 2-[[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]amino]-N-methylideneprop-2-enimidamide (CID 134458710) is 2-[[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]amino]-N-methylideneprop-2-enimidamide.
What is the SMILES notation for 2-[[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]amino]-N-methylideneprop-2-enimidamide?
The canonical SMILES for 2-[[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]amino]-N-methylideneprop-2-enimidamide is [H]/N=C(\N=C)C(=C)N[C@H]1CCc2cn(C)c(=O)cc2N(C)C1=O.
What is the InChIKey of 2-[[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]amino]-N-methylideneprop-2-enimidamide?
The InChIKey is TWAIAKDFBPFVPO-NLPIWRNCSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-9(14(16)17-2)18-11-6-5-10-8-19(3)13(21)7-12(10)20(4)15(11)22/h7-8,11,16,18H,1-2,5-6H2,3-4H3/b16-14-/t11-/m0/s1.
What are the key properties of 2-[[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]amino]-N-methylideneprop-2-enimidamide?
2-[[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]amino]-N-methylideneprop-2-enimidamide has a molecular weight of 301.35 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]amino]-N-methylideneprop-2-enimidamide is sourced from PubChem (CID 134458710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).