(2S)-2,7-dimethyl-10-nitro-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione

C14H13N3O5 — CID 146171932

IUPAC(2S)-2,7-dimethyl-10-nitro-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione
SMILESC[C@H]1COC(=O)c2c(c3cc([N+](=O)[O-])ccc3n(C)c2=O)N1
InChIInChI=1S/C14H13N3O5/c1-7-6-22-14(19)11-12(15-7)9-5-8(17(20)21)3-4-10(9)16(2)13(11)18/h3-5,7,15H,6H2,1-2H3/t7-/m0/s1
InChIKeyVAMXXICALJWRBH-ZETCQYMHSA-N
MW303.27 g/mol
LogP1.42
Rot. Bonds1

About (2S)-2,7-dimethyl-10-nitro-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione

(2S)-2,7-dimethyl-10-nitro-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione (PubChem CID 146171932) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is (2S)-2,7-dimethyl-10-nitro-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione.

Molecular Properties

Compound Name(2S)-2,7-dimethyl-10-nitro-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione
PubChem CID146171932
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name(2S)-2,7-dimethyl-10-nitro-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione
SMILESC[C@H]1COC(=O)c2c(c3cc([N+](=O)[O-])ccc3n(C)c2=O)N1
InChIInChI=1S/C14H13N3O5/c1-7-6-22-14(19)11-12(15-7)9-5-8(17(20)21)3-4-10(9)16(2)13(11)18/h3-5,7,15H,6H2,1-2H3/t7-/m0/s1
InChIKeyVAMXXICALJWRBH-ZETCQYMHSA-N
XLogP1.42
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2,7-dimethyl-10-nitro-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione with MolForge

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Related Compounds

10-amino-2,7-dimethyl-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione
CID 146191463
1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 12666513
dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate
CID 4980070
3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole
CID 7038016
3-cyclopentyl-1-methyl-5-nitroindole
CID 118352579
9-methyl-6-nitrocarbazole-3-carbaldehyde
CID 23559399
2-cyclopropyl-3,3-difluoro-10-nitro-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
CID 170433637
9-ethyl-3-methyl-6-nitro-[1,3]oxazino[6,5-b]indole-2,4-dione
CID 15145302
3-methyl-8-nitro-2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one
CID 13011510
(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
CID 752812
1-methyl-4-[(1-methylcyclopropyl)amino]-6-nitroquinolin-2-one
CID 156564878
(2S)-2-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 129394828

Frequently Asked Questions

What is the IUPAC name of (2S)-2,7-dimethyl-10-nitro-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione?
The IUPAC name of (2S)-2,7-dimethyl-10-nitro-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione (CID 146171932) is (2S)-2,7-dimethyl-10-nitro-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione.
What is the SMILES notation for (2S)-2,7-dimethyl-10-nitro-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione?
The canonical SMILES for (2S)-2,7-dimethyl-10-nitro-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione is C[C@H]1COC(=O)c2c(c3cc([N+](=O)[O-])ccc3n(C)c2=O)N1.
What is the InChIKey of (2S)-2,7-dimethyl-10-nitro-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione?
The InChIKey is VAMXXICALJWRBH-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-7-6-22-14(19)11-12(15-7)9-5-8(17(20)21)3-4-10(9)16(2)13(11)18/h3-5,7,15H,6H2,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-2,7-dimethyl-10-nitro-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione?
(2S)-2,7-dimethyl-10-nitro-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione has a molecular weight of 303.27 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,7-dimethyl-10-nitro-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinoline-5,6-dione is sourced from PubChem (CID 146171932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).