2-[(3-methyl-4-pyridinyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione

C16H21N3O2 — CID 114702131

IUPAC2-[(3-methyl-4-pyridinyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESCc1cnccc1CN1CCC(=O)N2CCCCC2C1=O
InChIInChI=1S/C16H21N3O2/c1-12-10-17-7-5-13(12)11-18-9-6-15(20)19-8-3-2-4-14(19)16(18)21/h5,7,10,14H,2-4,6,8-9,11H2,1H3
InChIKeyTVBDVMSRWIFEEF-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.50
Rot. Bonds2

About 2-[(3-methyl-4-pyridinyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione

2-[(3-methyl-4-pyridinyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 114702131) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(3-methyl-4-pyridinyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-[(3-methyl-4-pyridinyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
PubChem CID114702131
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[(3-methyl-4-pyridinyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESCc1cnccc1CN1CCC(=O)N2CCCCC2C1=O
InChIInChI=1S/C16H21N3O2/c1-12-10-17-7-5-13(12)11-18-9-6-15(20)19-8-3-2-4-14(19)16(18)21/h5,7,10,14H,2-4,6,8-9,11H2,1H3
InChIKeyTVBDVMSRWIFEEF-UHFFFAOYSA-N
XLogP1.50
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-pyridinyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-[(3-methyl-4-pyridinyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (CID 114702131) is 2-[(3-methyl-4-pyridinyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-[(3-methyl-4-pyridinyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-[(3-methyl-4-pyridinyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is Cc1cnccc1CN1CCC(=O)N2CCCCC2C1=O.
What is the InChIKey of 2-[(3-methyl-4-pyridinyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is TVBDVMSRWIFEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12-10-17-7-5-13(12)11-18-9-6-15(20)19-8-3-2-4-14(19)16(18)21/h5,7,10,14H,2-4,6,8-9,11H2,1H3.
What are the key properties of 2-[(3-methyl-4-pyridinyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
2-[(3-methyl-4-pyridinyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 287.36 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-pyridinyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 114702131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).