3-azido-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione

C14H17N5O2 — CID 134458860

IUPAC3-azido-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
SMILESCN1C(=O)C(N=[N+]=[N-])CCc2cn(CC3CC3)c(=O)cc21
InChIInChI=1S/C14H17N5O2/c1-18-12-6-13(20)19(7-9-2-3-9)8-10(12)4-5-11(14(18)21)16-17-15/h6,8-9,11H,2-5,7H2,1H3
InChIKeyWKYDERNEMQFGLZ-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.85
Rot. Bonds3

About 3-azido-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione

3-azido-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione (PubChem CID 134458860) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-azido-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione.

Molecular Properties

Compound Name3-azido-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
PubChem CID134458860
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name3-azido-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
SMILESCN1C(=O)C(N=[N+]=[N-])CCc2cn(CC3CC3)c(=O)cc21
InChIInChI=1S/C14H17N5O2/c1-18-12-6-13(20)19(7-9-2-3-9)8-10(12)4-5-11(14(18)21)16-17-15/h6,8-9,11H,2-5,7H2,1H3
InChIKeyWKYDERNEMQFGLZ-UHFFFAOYSA-N
XLogP1.85
TPSA91.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
The IUPAC name of 3-azido-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione (CID 134458860) is 3-azido-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione.
What is the SMILES notation for 3-azido-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
The canonical SMILES for 3-azido-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione is CN1C(=O)C(N=[N+]=[N-])CCc2cn(CC3CC3)c(=O)cc21.
What is the InChIKey of 3-azido-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
The InChIKey is WKYDERNEMQFGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-18-12-6-13(20)19(7-9-2-3-9)8-10(12)4-5-11(14(18)21)16-17-15/h6,8-9,11H,2-5,7H2,1H3.
What are the key properties of 3-azido-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
3-azido-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione has a molecular weight of 287.32 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-7-(cyclopropylmethyl)-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione is sourced from PubChem (CID 134458860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).