15-ethyl-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(17),13,15-heptaen-9-one

C23H16FN3O4 — CID 58240769

IUPAC15-ethyl-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(17),13,15-heptaen-9-one
SMILESCCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C23H16FN3O4/c1-2-13-5-8-19-17(10-13)20-16-4-3-9-25-22(16)31-23(28)21(20)26(19)12-14-11-15(27(29)30)6-7-18(14)24/h3-11H,2,12H2,1H3
InChIKeyFCBKWHASPGMUEY-UHFFFAOYSA-N
MW417.40 g/mol
LogP4.95
Rot. Bonds4

About 15-ethyl-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(17),13,15-heptaen-9-one

15-ethyl-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(17),13,15-heptaen-9-one (PubChem CID 58240769) has the molecular formula C23H16FN3O4 and a molecular weight of 417.40 g/mol. Its IUPAC name is 15-ethyl-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(17),13,15-heptaen-9-one.

Molecular Properties

Compound Name15-ethyl-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(17),13,15-heptaen-9-one
PubChem CID58240769
Molecular FormulaC23H16FN3O4
Molecular Weight417.40 g/mol
Exact Mass417.11
IUPAC Name15-ethyl-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(17),13,15-heptaen-9-one
SMILESCCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C23H16FN3O4/c1-2-13-5-8-19-17(10-13)20-16-4-3-9-25-22(16)31-23(28)21(20)26(19)12-14-11-15(27(29)30)6-7-18(14)24/h3-11H,2,12H2,1H3
InChIKeyFCBKWHASPGMUEY-UHFFFAOYSA-N
XLogP4.95
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 54.95
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'}

Analyze 15-ethyl-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(17),13,15-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-ethyl-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(17),13,15-heptaen-9-one?
The IUPAC name of 15-ethyl-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(17),13,15-heptaen-9-one (CID 58240769) is 15-ethyl-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(17),13,15-heptaen-9-one.
What is the SMILES notation for 15-ethyl-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(17),13,15-heptaen-9-one?
The canonical SMILES for 15-ethyl-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(17),13,15-heptaen-9-one is CCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 15-ethyl-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(17),13,15-heptaen-9-one?
The InChIKey is FCBKWHASPGMUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O4/c1-2-13-5-8-19-17(10-13)20-16-4-3-9-25-22(16)31-23(28)21(20)26(19)12-14-11-15(27(29)30)6-7-18(14)24/h3-11H,2,12H2,1H3.
What are the key properties of 15-ethyl-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(17),13,15-heptaen-9-one?
15-ethyl-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(17),13,15-heptaen-9-one has a molecular weight of 417.40 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-ethyl-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(17),13,15-heptaen-9-one is sourced from PubChem (CID 58240769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).