5-[1-[(2Z)-cyclooct-2-en-1-yl]piperidin-4-yl]-7-methoxy-1H-pyrido[2,3-b][1,4]diazepine-2,4-dione

C22H30N4O3 — CID 59159326

IUPAC5-[1-[(2Z)-cyclooct-2-en-1-yl]piperidin-4-yl]-7-methoxy-1H-pyrido[2,3-b][1,4]diazepine-2,4-dione
SMILESCOc1ccc2c(n1)N(C1CCN(C3/C=C\CCCCC3)CC1)C(=O)CC(=O)N2
InChIInChI=1S/C22H30N4O3/c1-29-20-10-9-18-22(24-20)26(21(28)15-19(27)23-18)17-11-13-25(14-12-17)16-7-5-3-2-4-6-8-16/h5,7,9-10,16-17H,2-4,6,8,11-15H2,1H3,(H,23,27)/b7-5-
InChIKeyNEQQBFAZUUAWQM-ALCCZGGFSA-N
MW398.51 g/mol
LogP3.12
Rot. Bonds3

About 5-[1-[(2Z)-cyclooct-2-en-1-yl]piperidin-4-yl]-7-methoxy-1H-pyrido[2,3-b][1,4]diazepine-2,4-dione

5-[1-[(2Z)-cyclooct-2-en-1-yl]piperidin-4-yl]-7-methoxy-1H-pyrido[2,3-b][1,4]diazepine-2,4-dione (PubChem CID 59159326) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 5-[1-[(2Z)-cyclooct-2-en-1-yl]piperidin-4-yl]-7-methoxy-1H-pyrido[2,3-b][1,4]diazepine-2,4-dione.

Molecular Properties

Compound Name5-[1-[(2Z)-cyclooct-2-en-1-yl]piperidin-4-yl]-7-methoxy-1H-pyrido[2,3-b][1,4]diazepine-2,4-dione
PubChem CID59159326
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name5-[1-[(2Z)-cyclooct-2-en-1-yl]piperidin-4-yl]-7-methoxy-1H-pyrido[2,3-b][1,4]diazepine-2,4-dione
SMILESCOc1ccc2c(n1)N(C1CCN(C3/C=C\CCCCC3)CC1)C(=O)CC(=O)N2
InChIInChI=1S/C22H30N4O3/c1-29-20-10-9-18-22(24-20)26(21(28)15-19(27)23-18)17-11-13-25(14-12-17)16-7-5-3-2-4-6-8-16/h5,7,9-10,16-17H,2-4,6,8,11-15H2,1H3,(H,23,27)/b7-5-
InChIKeyNEQQBFAZUUAWQM-ALCCZGGFSA-N
XLogP3.12
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2Z)-cyclooct-2-en-1-yl]piperidin-4-yl]-7-methoxy-1H-pyrido[2,3-b][1,4]diazepine-2,4-dione?
The IUPAC name of 5-[1-[(2Z)-cyclooct-2-en-1-yl]piperidin-4-yl]-7-methoxy-1H-pyrido[2,3-b][1,4]diazepine-2,4-dione (CID 59159326) is 5-[1-[(2Z)-cyclooct-2-en-1-yl]piperidin-4-yl]-7-methoxy-1H-pyrido[2,3-b][1,4]diazepine-2,4-dione.
What is the SMILES notation for 5-[1-[(2Z)-cyclooct-2-en-1-yl]piperidin-4-yl]-7-methoxy-1H-pyrido[2,3-b][1,4]diazepine-2,4-dione?
The canonical SMILES for 5-[1-[(2Z)-cyclooct-2-en-1-yl]piperidin-4-yl]-7-methoxy-1H-pyrido[2,3-b][1,4]diazepine-2,4-dione is COc1ccc2c(n1)N(C1CCN(C3/C=C\CCCCC3)CC1)C(=O)CC(=O)N2.
What is the InChIKey of 5-[1-[(2Z)-cyclooct-2-en-1-yl]piperidin-4-yl]-7-methoxy-1H-pyrido[2,3-b][1,4]diazepine-2,4-dione?
The InChIKey is NEQQBFAZUUAWQM-ALCCZGGFSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-29-20-10-9-18-22(24-20)26(21(28)15-19(27)23-18)17-11-13-25(14-12-17)16-7-5-3-2-4-6-8-16/h5,7,9-10,16-17H,2-4,6,8,11-15H2,1H3,(H,23,27)/b7-5-.
What are the key properties of 5-[1-[(2Z)-cyclooct-2-en-1-yl]piperidin-4-yl]-7-methoxy-1H-pyrido[2,3-b][1,4]diazepine-2,4-dione?
5-[1-[(2Z)-cyclooct-2-en-1-yl]piperidin-4-yl]-7-methoxy-1H-pyrido[2,3-b][1,4]diazepine-2,4-dione has a molecular weight of 398.51 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2Z)-cyclooct-2-en-1-yl]piperidin-4-yl]-7-methoxy-1H-pyrido[2,3-b][1,4]diazepine-2,4-dione is sourced from PubChem (CID 59159326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).