(1R,10R,13S)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methoxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

C22H22F3N3O5 — CID 163235254

IUPAC(1R,10R,13S)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methoxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
SMILESCO[C@H]1CC[C@H](CF)N2C[C@H]1n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c1C2=O
InChIInChI=1S/C22H22F3N3O5/c1-33-17-5-4-13(7-23)27-10-16(17)28-9-14(19(29)20(30)18(28)22(27)32)21(31)26-8-11-2-3-12(24)6-15(11)25/h2-3,6,9,13,16-17,30H,4-5,7-8,10H2,1H3,(H,26,31)/t13-,16-,17+/m1/s1
InChIKeyJDNHYGUBWXTJBP-XYPHTWIQSA-N
MW465.43 g/mol
LogP1.91
Rot. Bonds5

About (1R,10R,13S)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methoxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

(1R,10R,13S)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methoxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (PubChem CID 163235254) has the molecular formula C22H22F3N3O5 and a molecular weight of 465.43 g/mol. Its IUPAC name is (1R,10R,13S)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methoxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

Molecular Properties

Compound Name(1R,10R,13S)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methoxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
PubChem CID163235254
Molecular FormulaC22H22F3N3O5
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Name(1R,10R,13S)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methoxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
SMILESCO[C@H]1CC[C@H](CF)N2C[C@H]1n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c1C2=O
InChIInChI=1S/C22H22F3N3O5/c1-33-17-5-4-13(7-23)27-10-16(17)28-9-14(19(29)20(30)18(28)22(27)32)21(31)26-8-11-2-3-12(24)6-15(11)25/h2-3,6,9,13,16-17,30H,4-5,7-8,10H2,1H3,(H,26,31)/t13-,16-,17+/m1/s1
InChIKeyJDNHYGUBWXTJBP-XYPHTWIQSA-N
XLogP1.91
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,10R,13S)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methoxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide with MolForge

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Related Compounds

(1R,10S,13R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164757466
N-[(2,4-difluorophenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164757481
(1R,10S,13R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10S,13R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;ethanol
CID 164957940
N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 176979413
(1R,10S,14R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-oxa-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide
CID 174004859
N-[(2,4-difluorophenyl)methyl]-13-[(2E)-3-fluoro-2-hydroxyiminopropyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 169236965
N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methanol
CID 163235218
(10S,16S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 90287506
(7R,8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-7-methoxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 122471206
(3S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596574
(5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596615
(10S)-N-[(2,4-difluorophenyl)methyl]-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide
CID 155145438

Frequently Asked Questions

What is the IUPAC name of (1R,10R,13S)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methoxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The IUPAC name of (1R,10R,13S)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methoxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (CID 163235254) is (1R,10R,13S)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methoxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.
What is the SMILES notation for (1R,10R,13S)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methoxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The canonical SMILES for (1R,10R,13S)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methoxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is CO[C@H]1CC[C@H](CF)N2C[C@H]1n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c1C2=O.
What is the InChIKey of (1R,10R,13S)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methoxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The InChIKey is JDNHYGUBWXTJBP-XYPHTWIQSA-N. The full InChI is InChI=1S/C22H22F3N3O5/c1-33-17-5-4-13(7-23)27-10-16(17)28-9-14(19(29)20(30)18(28)22(27)32)21(31)26-8-11-2-3-12(24)6-15(11)25/h2-3,6,9,13,16-17,30H,4-5,7-8,10H2,1H3,(H,26,31)/t13-,16-,17+/m1/s1.
What are the key properties of (1R,10R,13S)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methoxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
(1R,10R,13S)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methoxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide has a molecular weight of 465.43 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,13S)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methoxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 163235254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).