(15S,19R)-17-(4-fluoro-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C24H14FN3O6 — CID 126373041

IUPAC(15S,19R)-17-(4-fluoro-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1[C@@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@H]2C(=O)N1c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C24H14FN3O6/c25-12-9-10-17(18(11-12)27(31)32)26-22(29)20-19-13-5-1-3-7-15(13)24(28(33)34,21(20)23(26)30)16-8-4-2-6-14(16)19/h1-11,19-21H/t19?,20-,21-,24?/m1/s1
InChIKeyUEHDZVSOJJVAEL-YQORSWRPSA-N
MW459.39 g/mol
LogP3.52
Rot. Bonds3

About (15S,19R)-17-(4-fluoro-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19R)-17-(4-fluoro-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 126373041) has the molecular formula C24H14FN3O6 and a molecular weight of 459.39 g/mol. Its IUPAC name is (15S,19R)-17-(4-fluoro-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15S,19R)-17-(4-fluoro-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID126373041
Molecular FormulaC24H14FN3O6
Molecular Weight459.39 g/mol
Exact Mass459.09
IUPAC Name(15S,19R)-17-(4-fluoro-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1[C@@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@H]2C(=O)N1c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C24H14FN3O6/c25-12-9-10-17(18(11-12)27(31)32)26-22(29)20-19-13-5-1-3-7-15(13)24(28(33)34,21(20)23(26)30)16-8-4-2-6-14(16)19/h1-11,19-21H/t19?,20-,21-,24?/m1/s1
InChIKeyUEHDZVSOJJVAEL-YQORSWRPSA-N
XLogP3.52
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 53.52
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3823254
(15S,19S)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 26874593
(15S,19R)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 26874594
(15R,19S)-17-(4-chloro-2-nitrophenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40843937
(15R,19S)-17-(2-methoxy-4-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126374340
(15R,19R)-1-nitro-17-(2-phenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126377538
2-[(15R,19S)-1-nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
CID 981531
(15S,19R)-17-(3-bromophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126377884
(15R,19R)-1-bromo-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40919521
(15S,19R)-1-bromo-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40919523
17-methyl-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 134472171
(15R,19R)-17-(3,4-dimethylphenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126378528

Frequently Asked Questions

What is the IUPAC name of (15S,19R)-17-(4-fluoro-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15S,19R)-17-(4-fluoro-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 126373041) is (15S,19R)-17-(4-fluoro-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15S,19R)-17-(4-fluoro-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15S,19R)-17-(4-fluoro-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1[C@@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@H]2C(=O)N1c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of (15S,19R)-17-(4-fluoro-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is UEHDZVSOJJVAEL-YQORSWRPSA-N. The full InChI is InChI=1S/C24H14FN3O6/c25-12-9-10-17(18(11-12)27(31)32)26-22(29)20-19-13-5-1-3-7-15(13)24(28(33)34,21(20)23(26)30)16-8-4-2-6-14(16)19/h1-11,19-21H/t19?,20-,21-,24?/m1/s1.
What are the key properties of (15S,19R)-17-(4-fluoro-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15S,19R)-17-(4-fluoro-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 459.39 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19R)-17-(4-fluoro-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 126373041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).