14-fluoro-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

C22H13F2N3O4 — CID 25217731

IUPAC14-fluoro-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
SMILESCc1cc2c3c4cccnc4oc(=O)c3n(Cc3cc([N+](=O)[O-])ccc3F)c2cc1F
InChIInChI=1S/C22H13F2N3O4/c1-11-7-15-18(9-17(11)24)26(10-12-8-13(27(29)30)4-5-16(12)23)20-19(15)14-3-2-6-25-21(14)31-22(20)28/h2-9H,10H2,1H3
InChIKeySMQHERGIDAVWTK-UHFFFAOYSA-N
MW421.36 g/mol
LogP4.84
Rot. Bonds3

About 14-fluoro-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

14-fluoro-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 25217731) has the molecular formula C22H13F2N3O4 and a molecular weight of 421.36 g/mol. Its IUPAC name is 14-fluoro-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 Name14-fluoro-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 CID25217731
Molecular FormulaC22H13F2N3O4
Molecular Weight421.36 g/mol
Exact Mass421.09
IUPAC Name14-fluoro-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
SMILESCc1cc2c3c4cccnc4oc(=O)c3n(Cc3cc([N+](=O)[O-])ccc3F)c2cc1F
InChIInChI=1S/C22H13F2N3O4/c1-11-7-15-18(9-17(11)24)26(10-12-8-13(27(29)30)4-5-16(12)23)20-19(15)14-3-2-6-25-21(14)31-22(20)28/h2-9H,10H2,1H3
InChIKeySMQHERGIDAVWTK-UHFFFAOYSA-N
XLogP4.84
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.84
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 14-fluoro-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 14-fluoro-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 25217731) is 14-fluoro-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 14-fluoro-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 14-fluoro-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 Cc1cc2c3c4cccnc4oc(=O)c3n(Cc3cc([N+](=O)[O-])ccc3F)c2cc1F.
What is the InChIKey of 14-fluoro-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 SMQHERGIDAVWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2N3O4/c1-11-7-15-18(9-17(11)24)26(10-12-8-13(27(29)30)4-5-16(12)23)20-19(15)14-3-2-6-25-21(14)31-22(20)28/h2-9H,10H2,1H3.
What are the key properties of 14-fluoro-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?
14-fluoro-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 421.36 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-fluoro-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 25217731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).