N-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-[4-(2-fluorophenyl)butylideneamino]-2-iminoacetamide

C24H28FN5O3 — CID 134458873

IUPACN-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-[4-(2-fluorophenyl)butylideneamino]-2-iminoacetamide
SMILES[H]/N=C(\N=C\CCCc1ccccc1F)C(=O)N[C@@H]1CCc2cn(CC)c(=O)cc2N(C)C1=O
InChIInChI=1S/C24H28FN5O3/c1-3-30-15-17-11-12-19(24(33)29(2)20(17)14-21(30)31)28-23(32)22(26)27-13-7-6-9-16-8-4-5-10-18(16)25/h4-5,8,10,13-15,19,26H,3,6-7,9,11-12H2,1-2H3,(H,28,32)/b26-22-,27-13+/t19-/m1/s1
InChIKeyZXXLKKUHNMDUKA-RHQFBZKSSA-N
MW453.52 g/mol
LogP2.47
Rot. Bonds6

About N-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-[4-(2-fluorophenyl)butylideneamino]-2-iminoacetamide

N-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-[4-(2-fluorophenyl)butylideneamino]-2-iminoacetamide (PubChem CID 134458873) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-[4-(2-fluorophenyl)butylideneamino]-2-iminoacetamide.

Molecular Properties

Compound NameN-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-[4-(2-fluorophenyl)butylideneamino]-2-iminoacetamide
PubChem CID134458873
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC NameN-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-[4-(2-fluorophenyl)butylideneamino]-2-iminoacetamide
SMILES[H]/N=C(\N=C\CCCc1ccccc1F)C(=O)N[C@@H]1CCc2cn(CC)c(=O)cc2N(C)C1=O
InChIInChI=1S/C24H28FN5O3/c1-3-30-15-17-11-12-19(24(33)29(2)20(17)14-21(30)31)28-23(32)22(26)27-13-7-6-9-16-8-4-5-10-18(16)25/h4-5,8,10,13-15,19,26H,3,6-7,9,11-12H2,1-2H3,(H,28,32)/b26-22-,27-13+/t19-/m1/s1
InChIKeyZXXLKKUHNMDUKA-RHQFBZKSSA-N
XLogP2.47
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-[4-(2-fluorophenyl)butylideneamino]-2-iminoacetamide?
The IUPAC name of N-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-[4-(2-fluorophenyl)butylideneamino]-2-iminoacetamide (CID 134458873) is N-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-[4-(2-fluorophenyl)butylideneamino]-2-iminoacetamide.
What is the SMILES notation for N-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-[4-(2-fluorophenyl)butylideneamino]-2-iminoacetamide?
The canonical SMILES for N-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-[4-(2-fluorophenyl)butylideneamino]-2-iminoacetamide is [H]/N=C(\N=C\CCCc1ccccc1F)C(=O)N[C@@H]1CCc2cn(CC)c(=O)cc2N(C)C1=O.
What is the InChIKey of N-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-[4-(2-fluorophenyl)butylideneamino]-2-iminoacetamide?
The InChIKey is ZXXLKKUHNMDUKA-RHQFBZKSSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-3-30-15-17-11-12-19(24(33)29(2)20(17)14-21(30)31)28-23(32)22(26)27-13-7-6-9-16-8-4-5-10-18(16)25/h4-5,8,10,13-15,19,26H,3,6-7,9,11-12H2,1-2H3,(H,28,32)/b26-22-,27-13+/t19-/m1/s1.
What are the key properties of N-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-[4-(2-fluorophenyl)butylideneamino]-2-iminoacetamide?
N-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-[4-(2-fluorophenyl)butylideneamino]-2-iminoacetamide has a molecular weight of 453.52 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-[4-(2-fluorophenyl)butylideneamino]-2-iminoacetamide is sourced from PubChem (CID 134458873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).