9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione

C25H17BrN4O6 — CID 53391741

IUPAC9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Oc1ccc([N+](=O)[O-])cc1-3
InChIInChI=1S/C25H17BrN4O6/c1-27-21-19(24(31)28(2)25(27)32)20(13-6-4-3-5-7-13)29-15-12-14(30(33)34)8-9-16(15)36-23(22(21)29)17-10-11-18(26)35-17/h3-12,23H,1-2H3
InChIKeyXERLRWOCXYTJQZ-UHFFFAOYSA-N
MW549.34 g/mol
LogP4.44
Rot. Bonds3

About 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione

9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione (PubChem CID 53391741) has the molecular formula C25H17BrN4O6 and a molecular weight of 549.34 g/mol. Its IUPAC name is 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
PubChem CID53391741
Molecular FormulaC25H17BrN4O6
Molecular Weight549.34 g/mol
Exact Mass548.03
IUPAC Name9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Oc1ccc([N+](=O)[O-])cc1-3
InChIInChI=1S/C25H17BrN4O6/c1-27-21-19(24(31)28(2)25(27)32)20(13-6-4-3-5-7-13)29-15-12-14(30(33)34)8-9-16(15)36-23(22(21)29)17-10-11-18(26)35-17/h3-12,23H,1-2H3
InChIKeyXERLRWOCXYTJQZ-UHFFFAOYSA-N
XLogP4.44
TPSA114.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.34
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione with MolForge

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Related Compounds

(9R)-9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylic acid
CID 71108905
BPO-27 (racemate)
CID 53387352
9-(5-Bromofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 53391641
9-(5-Iodofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 53391642
12,14-Dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 53391643
9-(5-Chlorofuran-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 53391644
12,14-Dimethyl-9-(5-methylfuran-2-yl)-17-(3-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 53391645
12,14-Dimethyl-9-(5-methylfuran-2-yl)-4-nitro-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
CID 53391742
9-(5-Bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
CID 53391743
4-Chloro-12,14-dimethyl-9-(5-methylfuran-2-yl)-5-nitro-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 53391744
6H-Pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]benzoxazine-2-carboxylic acid, 6-(5-bromo-2-furanyl)-7,8,9,10-tetrahydro-7,9-dimethyl-8,10-dioxo-11-phenyl-, ethyl ester
CID 53391745
Ethyl 12,14-dimethyl-9-(5-methylfuran-2-yl)-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylate
CID 53391844

Frequently Asked Questions

What is the IUPAC name of 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
The IUPAC name of 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione (CID 53391741) is 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione.
What is the SMILES notation for 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
The canonical SMILES for 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione is Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Oc1ccc([N+](=O)[O-])cc1-3.
What is the InChIKey of 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
The InChIKey is XERLRWOCXYTJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN4O6/c1-27-21-19(24(31)28(2)25(27)32)20(13-6-4-3-5-7-13)29-15-12-14(30(33)34)8-9-16(15)36-23(22(21)29)17-10-11-18(26)35-17/h3-12,23H,1-2H3.
What are the key properties of 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione has a molecular weight of 549.34 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-bromofuran-2-yl)-12,14-dimethyl-4-nitro-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione is sourced from PubChem (CID 53391741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).