(2S,7S)-8-(2,2-difluoroethyl)-11-methoxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide

C22H20F5N3O5 — CID 121422126

IUPAC(2S,7S)-8-(2,2-difluoroethyl)-11-methoxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
SMILESCOc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)[C@H]1CCOC[C@H]1N(CC(F)F)C2=O
InChIInChI=1S/C22H20F5N3O5/c1-34-20-18-22(33)30(8-17(26)27)16-9-35-3-2-15(16)29(18)7-12(19(20)31)21(32)28-6-11-13(24)4-10(23)5-14(11)25/h4-5,7,15-17H,2-3,6,8-9H2,1H3,(H,28,32)/t15-,16+/m0/s1
InChIKeySWVPIWIELKHINZ-JKSUJKDBSA-N
MW501.41 g/mol
LogP2.26
Rot. Bonds6

About (2S,7S)-8-(2,2-difluoroethyl)-11-methoxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide

(2S,7S)-8-(2,2-difluoroethyl)-11-methoxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide (PubChem CID 121422126) has the molecular formula C22H20F5N3O5 and a molecular weight of 501.41 g/mol. Its IUPAC name is (2S,7S)-8-(2,2-difluoroethyl)-11-methoxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name(2S,7S)-8-(2,2-difluoroethyl)-11-methoxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
PubChem CID121422126
Molecular FormulaC22H20F5N3O5
Molecular Weight501.41 g/mol
Exact Mass501.13
IUPAC Name(2S,7S)-8-(2,2-difluoroethyl)-11-methoxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
SMILESCOc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)[C@H]1CCOC[C@H]1N(CC(F)F)C2=O
InChIInChI=1S/C22H20F5N3O5/c1-34-20-18-22(33)30(8-17(26)27)16-9-35-3-2-15(16)29(18)7-12(19(20)31)21(32)28-6-11-13(24)4-10(23)5-14(11)25/h4-5,7,15-17H,2-3,6,8-9H2,1H3,(H,28,32)/t15-,16+/m0/s1
InChIKeySWVPIWIELKHINZ-JKSUJKDBSA-N
XLogP2.26
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,7S)-8-(2,2-difluoroethyl)-11-methoxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide with MolForge

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Related Compounds

(2S,7S)-11-methoxy-9,12-dioxo-8-propyl-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 121422130
methyl 1-[(3R)-2-hydroxyoxolan-3-yl]-3-methoxy-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate
CID 121422097
(6S)-7-ethyl-10-hydroxy-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
CID 138599671
6'-methoxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 169236848
(2S,6R)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
CID 121422009
(3S)-9-methoxy-4-(2-methoxyethyl)-1,8-dioxo-2,3-bis(prop-2-enyl)-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 145166273
(10S)-6-fluoro-15-methoxy-14,17-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2(7),3,5,12,15-pentaene-13-carboxamide
CID 155145723
(2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 121422218
(2S,7S)-N-[(5-chloro-2-fluoro-4-methylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 121422185
(4aR,11aR)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aS,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(2R,7S)-N-[(2,4-difluoro-3-methylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-N-[(2,4-difluoro-3-methylphenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2S,6S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-10-hydroxy-7-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
CID 158775197
(1R,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145318
methyl (2R,6S)-7-ethyl-10-methoxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxylate
CID 121422144

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-8-(2,2-difluoroethyl)-11-methoxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of (2S,7S)-8-(2,2-difluoroethyl)-11-methoxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide (CID 121422126) is (2S,7S)-8-(2,2-difluoroethyl)-11-methoxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for (2S,7S)-8-(2,2-difluoroethyl)-11-methoxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for (2S,7S)-8-(2,2-difluoroethyl)-11-methoxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide is COc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)[C@H]1CCOC[C@H]1N(CC(F)F)C2=O.
What is the InChIKey of (2S,7S)-8-(2,2-difluoroethyl)-11-methoxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is SWVPIWIELKHINZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H20F5N3O5/c1-34-20-18-22(33)30(8-17(26)27)16-9-35-3-2-15(16)29(18)7-12(19(20)31)21(32)28-6-11-13(24)4-10(23)5-14(11)25/h4-5,7,15-17H,2-3,6,8-9H2,1H3,(H,28,32)/t15-,16+/m0/s1.
What are the key properties of (2S,7S)-8-(2,2-difluoroethyl)-11-methoxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide?
(2S,7S)-8-(2,2-difluoroethyl)-11-methoxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 501.41 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-8-(2,2-difluoroethyl)-11-methoxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 121422126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).