15-tert-butyl-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

C25H20FN3O4 — CID 58240722

IUPAC15-tert-butyl-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
SMILESCC(C)(C)c1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C25H20FN3O4/c1-25(2,3)15-6-9-20-18(12-15)21-17-5-4-10-27-23(17)33-24(30)22(21)28(20)13-14-11-16(29(31)32)7-8-19(14)26/h4-12H,13H2,1-3H3
InChIKeyRTGFNXIYIRESRO-UHFFFAOYSA-N
MW445.45 g/mol
LogP5.69
Rot. Bonds3

About 15-tert-butyl-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-tert-butyl-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 58240722) has the molecular formula C25H20FN3O4 and a molecular weight of 445.45 g/mol. Its IUPAC name is 15-tert-butyl-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-tert-butyl-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 CID58240722
Molecular FormulaC25H20FN3O4
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC Name15-tert-butyl-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
SMILESCC(C)(C)c1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C25H20FN3O4/c1-25(2,3)15-6-9-20-18(12-15)21-17-5-4-10-27-23(17)33-24(30)22(21)28(20)13-14-11-16(29(31)32)7-8-19(14)26/h4-12H,13H2,1-3H3
InChIKeyRTGFNXIYIRESRO-UHFFFAOYSA-N
XLogP5.69
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.45
LogP ≤ 55.69
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-tert-butyl-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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Related Compounds

15-chloro-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 25217858
15-bromo-11-[(2,5-difluorophenyl)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 25218117
3-[5-tert-butyl-2-(2-cyclopropylsulfonylacetyl)-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one
CID 58132435
8-fluoro-11-[(6-fluoro-3H-benzimidazol-5-yl)methyl]-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one
CID 58240744
tert-butyl N-[5-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-1-methyl-1-benzothiophen-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 143773733
5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(6-methyl-2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58240848
9-(carbazol-9-ylmethyl)-3-nitrocarbazole
CID 15716134
1-(2-fluoro-5-nitrophenyl)-N-methylmethanamine
CID 82669041
9-benzyl-3,6-dinitrocarbazole
CID 5059102
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
CID 90126367
CID 90126367
5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol
CID 155541564

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-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-tert-butyl-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 58240722) is 15-tert-butyl-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-tert-butyl-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-tert-butyl-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 CC(C)(C)c1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 15-tert-butyl-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 RTGFNXIYIRESRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4/c1-25(2,3)15-6-9-20-18(12-15)21-17-5-4-10-27-23(17)33-24(30)22(21)28(20)13-14-11-16(29(31)32)7-8-19(14)26/h4-12H,13H2,1-3H3.
What are the key properties of 15-tert-butyl-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-tert-butyl-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 445.45 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-tert-butyl-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 58240722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).