(9S)-4-hydroxy-9-(2-methoxyethyl)-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6,12-triene-6-carboxamide

C23H22F3N3O5 — CID 137448391

IUPAC(9S)-4-hydroxy-9-(2-methoxyethyl)-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6,12-triene-6-carboxamide
SMILESCOCC[C@H]1C2CC=CCN2C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn21
InChIInChI=1S/C23H22F3N3O5/c1-34-7-5-18-17-4-2-3-6-28(17)23(33)19-21(31)20(30)14(11-29(18)19)22(32)27-10-13-15(25)8-12(24)9-16(13)26/h2-3,8-9,11,17-18,31H,4-7,10H2,1H3,(H,27,32)/t17?,18-/m0/s1
InChIKeyVQZNJFARYZZXEV-ZVAWYAOSSA-N
MW477.44 g/mol
LogP2.26
Rot. Bonds6

About (9S)-4-hydroxy-9-(2-methoxyethyl)-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6,12-triene-6-carboxamide

(9S)-4-hydroxy-9-(2-methoxyethyl)-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6,12-triene-6-carboxamide (PubChem CID 137448391) has the molecular formula C23H22F3N3O5 and a molecular weight of 477.44 g/mol. Its IUPAC name is (9S)-4-hydroxy-9-(2-methoxyethyl)-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6,12-triene-6-carboxamide.

Molecular Properties

Compound Name(9S)-4-hydroxy-9-(2-methoxyethyl)-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6,12-triene-6-carboxamide
PubChem CID137448391
Molecular FormulaC23H22F3N3O5
Molecular Weight477.44 g/mol
Exact Mass477.15
IUPAC Name(9S)-4-hydroxy-9-(2-methoxyethyl)-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6,12-triene-6-carboxamide
SMILESCOCC[C@H]1C2CC=CCN2C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn21
InChIInChI=1S/C23H22F3N3O5/c1-34-7-5-18-17-4-2-3-6-28(17)23(33)19-21(31)20(30)14(11-29(18)19)22(32)27-10-13-15(25)8-12(24)9-16(13)26/h2-3,8-9,11,17-18,31H,4-7,10H2,1H3,(H,27,32)/t17?,18-/m0/s1
InChIKeyVQZNJFARYZZXEV-ZVAWYAOSSA-N
XLogP2.26
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(14S)-6-hydroxy-14-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 167295236
(1S,14S)-6-hydroxy-14-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155155251
(1R,10S,13S)-13-fluoro-6-hydroxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145624
(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
(1S,10S)-11,11-difluoro-6-hydroxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145694
(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
(3R,4S)-4-(cyclopropylmethyl)-9-hydroxy-2,3-dimethyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 138599767
(10S,13R)-6-hydroxy-13-(2-hydroxyethoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 169236850
(1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide
CID 155146051
(10R,11R)-11-ethyl-12,13-difluoro-4-hydroxy-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 130333439
(1S,12S)-6-hydroxy-12-methoxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155146139
(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

Frequently Asked Questions

What is the IUPAC name of (9S)-4-hydroxy-9-(2-methoxyethyl)-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6,12-triene-6-carboxamide?
The IUPAC name of (9S)-4-hydroxy-9-(2-methoxyethyl)-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6,12-triene-6-carboxamide (CID 137448391) is (9S)-4-hydroxy-9-(2-methoxyethyl)-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6,12-triene-6-carboxamide.
What is the SMILES notation for (9S)-4-hydroxy-9-(2-methoxyethyl)-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6,12-triene-6-carboxamide?
The canonical SMILES for (9S)-4-hydroxy-9-(2-methoxyethyl)-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6,12-triene-6-carboxamide is COCC[C@H]1C2CC=CCN2C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn21.
What is the InChIKey of (9S)-4-hydroxy-9-(2-methoxyethyl)-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6,12-triene-6-carboxamide?
The InChIKey is VQZNJFARYZZXEV-ZVAWYAOSSA-N. The full InChI is InChI=1S/C23H22F3N3O5/c1-34-7-5-18-17-4-2-3-6-28(17)23(33)19-21(31)20(30)14(11-29(18)19)22(32)27-10-13-15(25)8-12(24)9-16(13)26/h2-3,8-9,11,17-18,31H,4-7,10H2,1H3,(H,27,32)/t17?,18-/m0/s1.
What are the key properties of (9S)-4-hydroxy-9-(2-methoxyethyl)-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6,12-triene-6-carboxamide?
(9S)-4-hydroxy-9-(2-methoxyethyl)-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6,12-triene-6-carboxamide has a molecular weight of 477.44 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-hydroxy-9-(2-methoxyethyl)-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6,12-triene-6-carboxamide is sourced from PubChem (CID 137448391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).