3-azido-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one

C11H11N5O2 — CID 130314125

IUPAC3-azido-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one
SMILESCN1C(=O)C(N=[N+]=[N-])C2(CC2)Oc2cccnc21
InChIInChI=1S/C11H11N5O2/c1-16-9-7(3-2-6-13-9)18-11(4-5-11)8(10(16)17)14-15-12/h2-3,6,8H,4-5H2,1H3
InChIKeyGWTRDADYIBSGEP-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.65
Rot. Bonds1

About 3-azido-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one

3-azido-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one (PubChem CID 130314125) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 3-azido-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name3-azido-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one
PubChem CID130314125
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name3-azido-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one
SMILESCN1C(=O)C(N=[N+]=[N-])C2(CC2)Oc2cccnc21
InChIInChI=1S/C11H11N5O2/c1-16-9-7(3-2-6-13-9)18-11(4-5-11)8(10(16)17)14-15-12/h2-3,6,8H,4-5H2,1H3
InChIKeyGWTRDADYIBSGEP-UHFFFAOYSA-N
XLogP1.65
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.65
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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Related Compounds

3-iodo-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one
CID 130314126
3-iodo-5-methylspiro[3,4-dihydropyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]
CID 175697772
1-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-2-yl)cyclopropane-1-carboxylic acid
CID 116990554
3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;hydrochloride
CID 130298996
7-azido-5-methyl-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-one
CID 59773620
2-(1-amino-2-hydroxyethyl)-4-methylpyrido[3,2-b][1,4]oxazin-3-one
CID 116990549
2,5-dimethyl-3-(methylamino)-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
CID 130340591
2-(2-hydroxyethyl)-4-methylpyrido[3,2-b][1,4]oxazin-3-one
CID 116990504
2-(1-aminopropan-2-yl)-4-methylpyrido[3,2-b][1,4]oxazin-3-one
CID 116990467
4-methyl-2-[4-(methylamino)phenyl]pyrido[3,2-b][1,4]oxazin-3-one
CID 116990496
(7R)-7-amino-10-methyl-7,8-dihydro-6H-pyrido[3,2-b][1,4]oxazocin-9-one
CID 130317243
4-(cyclopropylmethyl)-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one
CID 90215454

Frequently Asked Questions

What is the IUPAC name of 3-azido-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one?
The IUPAC name of 3-azido-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one (CID 130314125) is 3-azido-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one.
What is the SMILES notation for 3-azido-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one?
The canonical SMILES for 3-azido-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one is CN1C(=O)C(N=[N+]=[N-])C2(CC2)Oc2cccnc21.
What is the InChIKey of 3-azido-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one?
The InChIKey is GWTRDADYIBSGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c1-16-9-7(3-2-6-13-9)18-11(4-5-11)8(10(16)17)14-15-12/h2-3,6,8H,4-5H2,1H3.
What are the key properties of 3-azido-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one?
3-azido-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one has a molecular weight of 245.24 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one is sourced from PubChem (CID 130314125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).