11-[(2-fluoro-5-nitrophenyl)methyl]-15-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

C22H14FN3O4 — CID 25217378

IUPAC11-[(2-fluoro-5-nitrophenyl)methyl]-15-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
SMILESCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C22H14FN3O4/c1-12-4-7-18-16(9-12)19-15-3-2-8-24-21(15)30-22(27)20(19)25(18)11-13-10-14(26(28)29)5-6-17(13)23/h2-10H,11H2,1H3
InChIKeyWJNNQKHSKFPMBV-UHFFFAOYSA-N
MW403.37 g/mol
LogP4.70
Rot. Bonds3

About 11-[(2-fluoro-5-nitrophenyl)methyl]-15-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

11-[(2-fluoro-5-nitrophenyl)methyl]-15-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 25217378) has the molecular formula C22H14FN3O4 and a molecular weight of 403.37 g/mol. Its IUPAC name is 11-[(2-fluoro-5-nitrophenyl)methyl]-15-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 Name11-[(2-fluoro-5-nitrophenyl)methyl]-15-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 CID25217378
Molecular FormulaC22H14FN3O4
Molecular Weight403.37 g/mol
Exact Mass403.10
IUPAC Name11-[(2-fluoro-5-nitrophenyl)methyl]-15-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
SMILESCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C22H14FN3O4/c1-12-4-7-18-16(9-12)19-15-3-2-8-24-21(15)30-22(27)20(19)25(18)11-13-10-14(26(28)29)5-6-17(13)23/h2-10H,11H2,1H3
InChIKeyWJNNQKHSKFPMBV-UHFFFAOYSA-N
XLogP4.70
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 54.70
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 11-[(2-fluoro-5-nitrophenyl)methyl]-15-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 11-[(2-fluoro-5-nitrophenyl)methyl]-15-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 11-[(2-fluoro-5-nitrophenyl)methyl]-15-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 25217378) is 11-[(2-fluoro-5-nitrophenyl)methyl]-15-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 11-[(2-fluoro-5-nitrophenyl)methyl]-15-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 11-[(2-fluoro-5-nitrophenyl)methyl]-15-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 Cc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 11-[(2-fluoro-5-nitrophenyl)methyl]-15-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 WJNNQKHSKFPMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN3O4/c1-12-4-7-18-16(9-12)19-15-3-2-8-24-21(15)30-22(27)20(19)25(18)11-13-10-14(26(28)29)5-6-17(13)23/h2-10H,11H2,1H3.
What are the key properties of 11-[(2-fluoro-5-nitrophenyl)methyl]-15-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?
11-[(2-fluoro-5-nitrophenyl)methyl]-15-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 403.37 g/mol, XLogP of 4.70, 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]-15-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 25217378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).