11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-9-one

C21H12FN3O4 — CID 25216917

IUPAC11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-9-one
SMILESO=c1oc2ncccc2c2c3ccccc3n(Cc3cc([N+](=O)[O-])ccc3F)c12
InChIInChI=1S/C21H12FN3O4/c22-16-8-7-13(25(27)28)10-12(16)11-24-17-6-2-1-4-14(17)18-15-5-3-9-23-20(15)29-21(26)19(18)24/h1-10H,11H2
InChIKeyKAZSJVABIUFERM-UHFFFAOYSA-N
MW389.34 g/mol
LogP4.39
Rot. Bonds3

About 11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-9-one

11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-9-one (PubChem CID 25216917) has the molecular formula C21H12FN3O4 and a molecular weight of 389.34 g/mol. Its IUPAC name is 11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-9-one.

Molecular Properties

Compound Name11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-9-one
PubChem CID25216917
Molecular FormulaC21H12FN3O4
Molecular Weight389.34 g/mol
Exact Mass389.08
IUPAC Name11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-9-one
SMILESO=c1oc2ncccc2c2c3ccccc3n(Cc3cc([N+](=O)[O-])ccc3F)c12
InChIInChI=1S/C21H12FN3O4/c22-16-8-7-13(25(27)28)10-12(16)11-24-17-6-2-1-4-14(17)18-15-5-3-9-23-20(15)29-21(26)19(18)24/h1-10H,11H2
InChIKeyKAZSJVABIUFERM-UHFFFAOYSA-N
XLogP4.39
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-9-one?
The IUPAC name of 11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-9-one (CID 25216917) is 11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-9-one.
What is the SMILES notation for 11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-9-one?
The canonical SMILES for 11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-9-one is O=c1oc2ncccc2c2c3ccccc3n(Cc3cc([N+](=O)[O-])ccc3F)c12.
What is the InChIKey of 11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-9-one?
The InChIKey is KAZSJVABIUFERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12FN3O4/c22-16-8-7-13(25(27)28)10-12(16)11-24-17-6-2-1-4-14(17)18-15-5-3-9-23-20(15)29-21(26)19(18)24/h1-10H,11H2.
What are the key properties of 11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-9-one?
11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-9-one has a molecular weight of 389.34 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-9-one is sourced from PubChem (CID 25216917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).