20-hydroxy-7-methoxy-10-[4-(trifluoromethyl)benzoyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione

C28H19F3N2O6 — CID 53361602

IUPAC20-hydroxy-7-methoxy-10-[4-(trifluoromethyl)benzoyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
SMILESCOc1ccc2nc3c(c(C(=O)c4ccc(C(F)(F)F)cc4)c2c1)Cn1c-3cc2c(c1=O)COC(=O)CC2O
InChIInChI=1S/C28H19F3N2O6/c1-38-15-6-7-20-17(8-15)24(26(36)13-2-4-14(5-3-13)28(29,30)31)18-11-33-21(25(18)32-20)9-16-19(27(33)37)12-39-23(35)10-22(16)34/h2-9,22,34H,10-12H2,1H3
InChIKeyRKNKJDUKXIFUGZ-UHFFFAOYSA-N
MW536.46 g/mol
LogP4.16
Rot. Bonds3

About 20-hydroxy-7-methoxy-10-[4-(trifluoromethyl)benzoyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione

20-hydroxy-7-methoxy-10-[4-(trifluoromethyl)benzoyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione (PubChem CID 53361602) has the molecular formula C28H19F3N2O6 and a molecular weight of 536.46 g/mol. Its IUPAC name is 20-hydroxy-7-methoxy-10-[4-(trifluoromethyl)benzoyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione.

Molecular Properties

Compound Name20-hydroxy-7-methoxy-10-[4-(trifluoromethyl)benzoyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
PubChem CID53361602
Molecular FormulaC28H19F3N2O6
Molecular Weight536.46 g/mol
Exact Mass536.12
IUPAC Name20-hydroxy-7-methoxy-10-[4-(trifluoromethyl)benzoyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
SMILESCOc1ccc2nc3c(c(C(=O)c4ccc(C(F)(F)F)cc4)c2c1)Cn1c-3cc2c(c1=O)COC(=O)CC2O
InChIInChI=1S/C28H19F3N2O6/c1-38-15-6-7-20-17(8-15)24(26(36)13-2-4-14(5-3-13)28(29,30)31)18-11-33-21(25(18)32-20)9-16-19(27(33)37)12-39-23(35)10-22(16)34/h2-9,22,34H,10-12H2,1H3
InChIKeyRKNKJDUKXIFUGZ-UHFFFAOYSA-N
XLogP4.16
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 20-hydroxy-7-methoxy-10-[4-(trifluoromethyl)benzoyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione with MolForge

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Related Compounds

(20R)-10-(cyclopropanecarbonyl)-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
CID 53361652
(19S)-10-(chloromethyl)-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 170016328
N-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-phenylpropanamide
CID 170014180
(19S)-19-ethyl-19-hydroxy-7-methoxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 57181553
(19S)-10,19-diethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 11133259
ethane;7-ethoxy-10-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 178093851
10-cyclopentyl-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 56657487
(19S)-10-cycloheptyl-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 45269038
ethane;3-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl chloride
CID 178152533
4-[(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxysulfanyl]benzoic acid
CID 126639829
2-amino-4-[5-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]pentoxy]-5-methoxybenzoic acid;ethane
CID 145156581
(19R)-7-[tert-butyl(diphenyl)silyl]oxy-10,19-diethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 167423937

Frequently Asked Questions

What is the IUPAC name of 20-hydroxy-7-methoxy-10-[4-(trifluoromethyl)benzoyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione?
The IUPAC name of 20-hydroxy-7-methoxy-10-[4-(trifluoromethyl)benzoyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione (CID 53361602) is 20-hydroxy-7-methoxy-10-[4-(trifluoromethyl)benzoyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione.
What is the SMILES notation for 20-hydroxy-7-methoxy-10-[4-(trifluoromethyl)benzoyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione?
The canonical SMILES for 20-hydroxy-7-methoxy-10-[4-(trifluoromethyl)benzoyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione is COc1ccc2nc3c(c(C(=O)c4ccc(C(F)(F)F)cc4)c2c1)Cn1c-3cc2c(c1=O)COC(=O)CC2O.
What is the InChIKey of 20-hydroxy-7-methoxy-10-[4-(trifluoromethyl)benzoyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione?
The InChIKey is RKNKJDUKXIFUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N2O6/c1-38-15-6-7-20-17(8-15)24(26(36)13-2-4-14(5-3-13)28(29,30)31)18-11-33-21(25(18)32-20)9-16-19(27(33)37)12-39-23(35)10-22(16)34/h2-9,22,34H,10-12H2,1H3.
What are the key properties of 20-hydroxy-7-methoxy-10-[4-(trifluoromethyl)benzoyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione?
20-hydroxy-7-methoxy-10-[4-(trifluoromethyl)benzoyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione has a molecular weight of 536.46 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 20-hydroxy-7-methoxy-10-[4-(trifluoromethyl)benzoyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione is sourced from PubChem (CID 53361602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).