1-[4-(3,4,5,9,10,10a-hexahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)butyl]-3,4-dihydro-1-benzazepine-2,5-dione

C23H31N3O2 — CID 90991334

IUPAC1-[4-(3,4,5,9,10,10a-hexahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)butyl]-3,4-dihydro-1-benzazepine-2,5-dione
SMILESO=C1CCC(=O)N(CCCCN2CCCN3C=CCCC3C2)c2ccccc21
InChIInChI=1S/C23H31N3O2/c27-22-11-12-23(28)26(21-10-2-1-9-20(21)22)17-6-5-13-24-14-7-16-25-15-4-3-8-19(25)18-24/h1-2,4,9-10,15,19H,3,5-8,11-14,16-18H2
InChIKeyLGRYDAYPHYDPJF-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.46
Rot. Bonds5

About 1-[4-(3,4,5,9,10,10a-hexahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)butyl]-3,4-dihydro-1-benzazepine-2,5-dione

1-[4-(3,4,5,9,10,10a-hexahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)butyl]-3,4-dihydro-1-benzazepine-2,5-dione (PubChem CID 90991334) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[4-(3,4,5,9,10,10a-hexahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)butyl]-3,4-dihydro-1-benzazepine-2,5-dione.

Molecular Properties

Compound Name1-[4-(3,4,5,9,10,10a-hexahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)butyl]-3,4-dihydro-1-benzazepine-2,5-dione
PubChem CID90991334
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name1-[4-(3,4,5,9,10,10a-hexahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)butyl]-3,4-dihydro-1-benzazepine-2,5-dione
SMILESO=C1CCC(=O)N(CCCCN2CCCN3C=CCCC3C2)c2ccccc21
InChIInChI=1S/C23H31N3O2/c27-22-11-12-23(28)26(21-10-2-1-9-20(21)22)17-6-5-13-24-14-7-16-25-15-4-3-8-19(25)18-24/h1-2,4,9-10,15,19H,3,5-8,11-14,16-18H2
InChIKeyLGRYDAYPHYDPJF-UHFFFAOYSA-N
XLogP3.46
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(3,4,5,9,10,10a-hexahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)butyl]-3,4-dihydro-1-benzazepine-2,5-dione with MolForge

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Related Compounds

1-(4-piperidin-1-ylbutyl)-3,4-dihydro-1-benzazepine-2,5-dione
CID 68585872
1-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione
CID 68584099
1-[4-[4-(cyclohexylmethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate
CID 68583652
1-[4-[(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;hydrochloride
CID 68584199
1-(5-aminopentyl)-3,4-dihydroquinolin-2-one
CID 54965763
2-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]isoindole-1,3-dione
CID 139703019
11-methyl-5-(3-piperidin-1-ylpropyl)benzo[c][1,5]benzodiazocine-6,12-dione
CID 163455724
1-[3-(6-oxo-11H-benzo[c][1]benzazepin-5-yl)propyl]piperidine-3-carboxylic acid
CID 22102490
(3R)-1-[3-(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)propyl]piperidine-3-carboxylic acid
CID 22880167
(3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride
CID 70299237
[1-[4-(2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl)butyl]-4-methyl-1,4-diazepan-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 91040798
2-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]piperidin-3-yl]acetic acid
CID 55105432

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4,5,9,10,10a-hexahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)butyl]-3,4-dihydro-1-benzazepine-2,5-dione?
The IUPAC name of 1-[4-(3,4,5,9,10,10a-hexahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)butyl]-3,4-dihydro-1-benzazepine-2,5-dione (CID 90991334) is 1-[4-(3,4,5,9,10,10a-hexahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)butyl]-3,4-dihydro-1-benzazepine-2,5-dione.
What is the SMILES notation for 1-[4-(3,4,5,9,10,10a-hexahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)butyl]-3,4-dihydro-1-benzazepine-2,5-dione?
The canonical SMILES for 1-[4-(3,4,5,9,10,10a-hexahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)butyl]-3,4-dihydro-1-benzazepine-2,5-dione is O=C1CCC(=O)N(CCCCN2CCCN3C=CCCC3C2)c2ccccc21.
What is the InChIKey of 1-[4-(3,4,5,9,10,10a-hexahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)butyl]-3,4-dihydro-1-benzazepine-2,5-dione?
The InChIKey is LGRYDAYPHYDPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c27-22-11-12-23(28)26(21-10-2-1-9-20(21)22)17-6-5-13-24-14-7-16-25-15-4-3-8-19(25)18-24/h1-2,4,9-10,15,19H,3,5-8,11-14,16-18H2.
What are the key properties of 1-[4-(3,4,5,9,10,10a-hexahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)butyl]-3,4-dihydro-1-benzazepine-2,5-dione?
1-[4-(3,4,5,9,10,10a-hexahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)butyl]-3,4-dihydro-1-benzazepine-2,5-dione has a molecular weight of 381.52 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4,5,9,10,10a-hexahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)butyl]-3,4-dihydro-1-benzazepine-2,5-dione is sourced from PubChem (CID 90991334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).