18,19-dimethoxy-6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one

C24H21F3N6O3 — CID 3326054

IUPAC18,19-dimethoxy-6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
SMILESCOc1cc2c(cc1OC)C1Cc3c(cnc4cc(-c5cnn(C)c5C(F)(F)F)nn34)C(=O)N1CC2
InChIInChI=1S/C24H21F3N6O3/c1-31-22(24(25,26)27)14(11-29-31)16-8-21-28-10-15-18(33(21)30-16)9-17-13-7-20(36-3)19(35-2)6-12(13)4-5-32(17)23(15)34/h6-8,10-11,17H,4-5,9H2,1-3H3
InChIKeyCZUDKWUMDPRZRF-UHFFFAOYSA-N
MW498.47 g/mol
LogP3.46
Rot. Bonds3

About 18,19-dimethoxy-6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one

18,19-dimethoxy-6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one (PubChem CID 3326054) has the molecular formula C24H21F3N6O3 and a molecular weight of 498.47 g/mol. Its IUPAC name is 18,19-dimethoxy-6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one.

Molecular Properties

Compound Name18,19-dimethoxy-6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
PubChem CID3326054
Molecular FormulaC24H21F3N6O3
Molecular Weight498.47 g/mol
Exact Mass498.16
IUPAC Name18,19-dimethoxy-6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
SMILESCOc1cc2c(cc1OC)C1Cc3c(cnc4cc(-c5cnn(C)c5C(F)(F)F)nn34)C(=O)N1CC2
InChIInChI=1S/C24H21F3N6O3/c1-31-22(24(25,26)27)14(11-29-31)16-8-21-28-10-15-18(33(21)30-16)9-17-13-7-20(36-3)19(35-2)6-12(13)4-5-32(17)23(15)34/h6-8,10-11,17H,4-5,9H2,1-3H3
InChIKeyCZUDKWUMDPRZRF-UHFFFAOYSA-N
XLogP3.46
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 18,19-dimethoxy-6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one with MolForge

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Related Compounds

(1R)-4,5-dimethoxy-15-methyl-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
CID 1481776
(1S)-6-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
CID 1477906
(1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
CID 7096446
(1S)-15-(2,5-dichlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
CID 1480608
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3379225
(11bS)-9,10-dimethoxy-4-methyl-1,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one
CID 933599
11-hydroxy-2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 44606417
(13aR)-12-ethyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one
CID 10829824
(1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one
CID 10990303
(1R)-6,7-dimethoxy-2-[6-(methoxymethyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline
CID 95727314
2,10-dihydroxy-3,9,11-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 44606418

Frequently Asked Questions

What is the IUPAC name of 18,19-dimethoxy-6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
The IUPAC name of 18,19-dimethoxy-6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one (CID 3326054) is 18,19-dimethoxy-6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one.
What is the SMILES notation for 18,19-dimethoxy-6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
The canonical SMILES for 18,19-dimethoxy-6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one is COc1cc2c(cc1OC)C1Cc3c(cnc4cc(-c5cnn(C)c5C(F)(F)F)nn34)C(=O)N1CC2.
What is the InChIKey of 18,19-dimethoxy-6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
The InChIKey is CZUDKWUMDPRZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3/c1-31-22(24(25,26)27)14(11-29-31)16-8-21-28-10-15-18(33(21)30-16)9-17-13-7-20(36-3)19(35-2)6-12(13)4-5-32(17)23(15)34/h6-8,10-11,17H,4-5,9H2,1-3H3.
What are the key properties of 18,19-dimethoxy-6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
18,19-dimethoxy-6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one has a molecular weight of 498.47 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18,19-dimethoxy-6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one is sourced from PubChem (CID 3326054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).