2,2,2-trifluoroacetic acid;4,5,14-trimethoxy-9-(3-morpholin-4-ylpropyl)-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione

C27H28F3N3O8 — CID 57326118

IUPAC2,2,2-trifluoroacetic acid;4,5,14-trimethoxy-9-(3-morpholin-4-ylpropyl)-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione
SMILESCOc1ccc2c(n1)C(=O)c1c-2n(CCCN2CCOCC2)c(=O)c2cc(OC)c(OC)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3O6.C2HF3O2/c1-31-18-13-16-17(14-19(18)32-2)25(30)28(8-4-7-27-9-11-34-12-10-27)23-15-5-6-20(33-3)26-22(15)24(29)21(16)23;3-2(4,5)1(6)7/h5-6,13-14H,4,7-12H2,1-3H3;(H,6,7)
InChIKeyIFIPYBPKXGXXKC-UHFFFAOYSA-N
MW579.53 g/mol
LogP2.99
Rot. Bonds7

About 2,2,2-trifluoroacetic acid;4,5,14-trimethoxy-9-(3-morpholin-4-ylpropyl)-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione

2,2,2-trifluoroacetic acid;4,5,14-trimethoxy-9-(3-morpholin-4-ylpropyl)-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione (PubChem CID 57326118) has the molecular formula C27H28F3N3O8 and a molecular weight of 579.53 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;4,5,14-trimethoxy-9-(3-morpholin-4-ylpropyl)-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;4,5,14-trimethoxy-9-(3-morpholin-4-ylpropyl)-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione
PubChem CID57326118
Molecular FormulaC27H28F3N3O8
Molecular Weight579.53 g/mol
Exact Mass579.18
IUPAC Name2,2,2-trifluoroacetic acid;4,5,14-trimethoxy-9-(3-morpholin-4-ylpropyl)-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione
SMILESCOc1ccc2c(n1)C(=O)c1c-2n(CCCN2CCOCC2)c(=O)c2cc(OC)c(OC)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3O6.C2HF3O2/c1-31-18-13-16-17(14-19(18)32-2)25(30)28(8-4-7-27-9-11-34-12-10-27)23-15-5-6-20(33-3)26-22(15)24(29)21(16)23;3-2(4,5)1(6)7/h5-6,13-14H,4,7-12H2,1-3H3;(H,6,7)
InChIKeyIFIPYBPKXGXXKC-UHFFFAOYSA-N
XLogP2.99
TPSA129.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.53
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2,2,2-trifluoroacetic acid;4,5,14-trimethoxy-9-(3-morpholin-4-ylpropyl)-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione with MolForge

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Related Compounds

15-[3-(dimethylamino)propoxy]-16-methoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 86765191
2-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 24618686
4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid
CID 159004403
3-butyl-6,7-dimethoxy-2-(morpholin-4-ylmethyl)quinazolin-4-one
CID 78859070
4,5,14-trimethoxy-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione
CID 57326035
9-(3-imidazol-1-ylpropyl)-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione
CID 53474021
(1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one
CID 127035896
N-butan-2-yl-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid
CID 137479063
N-[(2S)-butan-2-yl]-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid
CID 130345832
6-(3-imidazol-1-ylpropyl)-2,3-dimethoxy-8,9-bis(phenylmethoxy)indeno[1,2-c]isoquinoline-5,11-dione
CID 71541219
2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 2148149
4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one;2,2,2-trifluoroacetic acid
CID 130345877

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;4,5,14-trimethoxy-9-(3-morpholin-4-ylpropyl)-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione?
The IUPAC name of 2,2,2-trifluoroacetic acid;4,5,14-trimethoxy-9-(3-morpholin-4-ylpropyl)-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione (CID 57326118) is 2,2,2-trifluoroacetic acid;4,5,14-trimethoxy-9-(3-morpholin-4-ylpropyl)-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;4,5,14-trimethoxy-9-(3-morpholin-4-ylpropyl)-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione?
The canonical SMILES for 2,2,2-trifluoroacetic acid;4,5,14-trimethoxy-9-(3-morpholin-4-ylpropyl)-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione is COc1ccc2c(n1)C(=O)c1c-2n(CCCN2CCOCC2)c(=O)c2cc(OC)c(OC)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;4,5,14-trimethoxy-9-(3-morpholin-4-ylpropyl)-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione?
The InChIKey is IFIPYBPKXGXXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6.C2HF3O2/c1-31-18-13-16-17(14-19(18)32-2)25(30)28(8-4-7-27-9-11-34-12-10-27)23-15-5-6-20(33-3)26-22(15)24(29)21(16)23;3-2(4,5)1(6)7/h5-6,13-14H,4,7-12H2,1-3H3;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;4,5,14-trimethoxy-9-(3-morpholin-4-ylpropyl)-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione?
2,2,2-trifluoroacetic acid;4,5,14-trimethoxy-9-(3-morpholin-4-ylpropyl)-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione has a molecular weight of 579.53 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;4,5,14-trimethoxy-9-(3-morpholin-4-ylpropyl)-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione is sourced from PubChem (CID 57326118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).