17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-7-[3-(trifluoromethyl)phenyl]-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione

C41H35F3N2O6 — CID 91094563

IUPAC17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-7-[3-(trifluoromethyl)phenyl]-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione
SMILESCOC12C(=O)c3c(OCc4ccccc4)noc3C(N(C)C)C1CC1Cc3cc4ccc(-c5cccc(C(F)(F)F)c5)cc4c(C)c3C(=O)C1C2=O
InChIInChI=1S/C41H35F3N2O6/c1-21-29-18-24(23-11-8-12-28(17-23)41(42,43)44)13-14-25(29)15-26-16-27-19-30-34(46(2)3)36-33(39(45-52-36)51-20-22-9-6-5-7-10-22)38(49)40(30,50-4)37(48)32(27)35(47)31(21)26/h5-15,17-18,27,30,32,34H,16,19-20H2,1-4H3
InChIKeyRLCQVFMNAPDEMW-UHFFFAOYSA-N
MW708.73 g/mol
LogP7.85
Rot. Bonds6

About 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-7-[3-(trifluoromethyl)phenyl]-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione

17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-7-[3-(trifluoromethyl)phenyl]-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione (PubChem CID 91094563) has the molecular formula C41H35F3N2O6 and a molecular weight of 708.73 g/mol. Its IUPAC name is 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-7-[3-(trifluoromethyl)phenyl]-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione.

Molecular Properties

Compound Name17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-7-[3-(trifluoromethyl)phenyl]-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione
PubChem CID91094563
Molecular FormulaC41H35F3N2O6
Molecular Weight708.73 g/mol
Exact Mass708.24
IUPAC Name17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-7-[3-(trifluoromethyl)phenyl]-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione
SMILESCOC12C(=O)c3c(OCc4ccccc4)noc3C(N(C)C)C1CC1Cc3cc4ccc(-c5cccc(C(F)(F)F)c5)cc4c(C)c3C(=O)C1C2=O
InChIInChI=1S/C41H35F3N2O6/c1-21-29-18-24(23-11-8-12-28(17-23)41(42,43)44)13-14-25(29)15-26-16-27-19-30-34(46(2)3)36-33(39(45-52-36)51-20-22-9-6-5-7-10-22)38(49)40(30,50-4)37(48)32(27)35(47)31(21)26/h5-15,17-18,27,30,32,34H,16,19-20H2,1-4H3
InChIKeyRLCQVFMNAPDEMW-UHFFFAOYSA-N
XLogP7.85
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.73
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-7-[3-(trifluoromethyl)phenyl]-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-7-[3-(trifluoromethyl)phenyl]-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione?
The IUPAC name of 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-7-[3-(trifluoromethyl)phenyl]-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione (CID 91094563) is 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-7-[3-(trifluoromethyl)phenyl]-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione.
What is the SMILES notation for 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-7-[3-(trifluoromethyl)phenyl]-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione?
The canonical SMILES for 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-7-[3-(trifluoromethyl)phenyl]-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione is COC12C(=O)c3c(OCc4ccccc4)noc3C(N(C)C)C1CC1Cc3cc4ccc(-c5cccc(C(F)(F)F)c5)cc4c(C)c3C(=O)C1C2=O.
What is the InChIKey of 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-7-[3-(trifluoromethyl)phenyl]-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione?
The InChIKey is RLCQVFMNAPDEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35F3N2O6/c1-21-29-18-24(23-11-8-12-28(17-23)41(42,43)44)13-14-25(29)15-26-16-27-19-30-34(46(2)3)36-33(39(45-52-36)51-20-22-9-6-5-7-10-22)38(49)40(30,50-4)37(48)32(27)35(47)31(21)26/h5-15,17-18,27,30,32,34H,16,19-20H2,1-4H3.
What are the key properties of 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-7-[3-(trifluoromethyl)phenyl]-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione?
17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-7-[3-(trifluoromethyl)phenyl]-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione has a molecular weight of 708.73 g/mol, XLogP of 7.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-7-[3-(trifluoromethyl)phenyl]-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione is sourced from PubChem (CID 91094563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).