9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C25H19ClN4O3 — CID 53392872

IUPAC9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Cl)o1)Nc1ccccc1-3
InChIInChI=1S/C25H19ClN4O3/c1-28-22-19(24(31)29(2)25(28)32)21(14-8-4-3-5-9-14)30-16-11-7-6-10-15(16)27-20(23(22)30)17-12-13-18(26)33-17/h3-13,20,27H,1-2H3
InChIKeyAQALXPHLZZZACW-UHFFFAOYSA-N
MW458.91 g/mol
LogP4.46
Rot. Bonds2

About 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 53392872) has the molecular formula C25H19ClN4O3 and a molecular weight of 458.91 g/mol. Its IUPAC name is 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID53392872
Molecular FormulaC25H19ClN4O3
Molecular Weight458.91 g/mol
Exact Mass458.11
IUPAC Name9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Cl)o1)Nc1ccccc1-3
InChIInChI=1S/C25H19ClN4O3/c1-28-22-19(24(31)29(2)25(28)32)21(14-8-4-3-5-9-14)30-16-11-7-6-10-15(16)27-20(23(22)30)17-12-13-18(26)33-17/h3-13,20,27H,1-2H3
InChIKeyAQALXPHLZZZACW-UHFFFAOYSA-N
XLogP4.46
TPSA74.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione with MolForge

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Related Compounds

7,9-dimethyl-6-(5-methylfuran-2-yl)-11-phenyl-5,6-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione
CID 16016583
2,3,7,9-tetramethyl-6-(5-methyl-2-furyl)-11-phenyl-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 16016605
6-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 44451075
6-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 44451330
7,9-dimethyl-6-(5-methyl-2-furyl)-11-(3-methylphenyl)-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 44815033
7,9-dimethyl-6-(5-methyl-2-furyl)-11-(2-methylphenyl)-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 46265666
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
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
8,12,14-Trimethyl-9-(5-methylfuran-2-yl)-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 53392786
9-(5-Ethylfuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 53392869
9-(5-Bromofuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 53392873
9-(5-Iodofuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 53392963

Frequently Asked Questions

What is the IUPAC name of 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 53392872) is 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.
What is the SMILES notation for 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Cl)o1)Nc1ccccc1-3.
What is the InChIKey of 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is AQALXPHLZZZACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O3/c1-28-22-19(24(31)29(2)25(28)32)21(14-8-4-3-5-9-14)30-16-11-7-6-10-15(16)27-20(23(22)30)17-12-13-18(26)33-17/h3-13,20,27H,1-2H3.
What are the key properties of 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 458.91 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-chlorofuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 53392872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).