N-[(2,4-difluorophenyl)methyl]-10-hydroxy-7-(2-methoxyethyl)-8,11-dioxo-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide

C21H21F2N3O6 — CID 90468349

IUPACN-[(2,4-difluorophenyl)methyl]-10-hydroxy-7-(2-methoxyethyl)-8,11-dioxo-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide
SMILESCOCCN1CC2COCc3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O
InChIInChI=1S/C21H21F2N3O6/c1-31-5-4-25-8-13-9-32-10-15-16(18(27)19(28)17(21(25)30)26(13)15)20(29)24-7-11-2-3-12(22)6-14(11)23/h2-3,6,13,28H,4-5,7-10H2,1H3,(H,24,29)
InChIKeyRMSSRRGRYBAINA-UHFFFAOYSA-N
MW449.41 g/mol
LogP0.94
Rot. Bonds6

About N-[(2,4-difluorophenyl)methyl]-10-hydroxy-7-(2-methoxyethyl)-8,11-dioxo-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide

N-[(2,4-difluorophenyl)methyl]-10-hydroxy-7-(2-methoxyethyl)-8,11-dioxo-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide (PubChem CID 90468349) has the molecular formula C21H21F2N3O6 and a molecular weight of 449.41 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-10-hydroxy-7-(2-methoxyethyl)-8,11-dioxo-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-10-hydroxy-7-(2-methoxyethyl)-8,11-dioxo-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide
PubChem CID90468349
Molecular FormulaC21H21F2N3O6
Molecular Weight449.41 g/mol
Exact Mass449.14
IUPAC NameN-[(2,4-difluorophenyl)methyl]-10-hydroxy-7-(2-methoxyethyl)-8,11-dioxo-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide
SMILESCOCCN1CC2COCc3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O
InChIInChI=1S/C21H21F2N3O6/c1-31-5-4-25-8-13-9-32-10-15-16(18(27)19(28)17(21(25)30)26(13)15)20(29)24-7-11-2-3-12(22)6-14(11)23/h2-3,6,13,28H,4-5,7-10H2,1H3,(H,24,29)
InChIKeyRMSSRRGRYBAINA-UHFFFAOYSA-N
XLogP0.94
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;ethane
CID 145346453
(2R)-N-[(2,4-difluorophenyl)methyl]-2,6-diethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 157472645
(2S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(methylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 134414711
(2R,4S)-2-acetamido-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4S)-2-acetamido-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 158411873
(2R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-propyl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 158231206
N-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 146205867
N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-methoxyethyl)-1-[2-(methylamino)ethyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 67742424
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide
CID 121402008
(2R,4R)-2-(benzylamino)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 159035173
N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 130195554
(4S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-2-hydroxy-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 130191594
N-[(3-chloro-2,4-difluorophenyl)methyl]-7-hydroxy-3-methoxy-10-(2-methoxyethyl)-12-methyl-6,9-dioxo-10,14-diazatricyclo[6.4.2.04,14]tetradeca-4,7-diene-5-carboxamide
CID 142367185

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-10-hydroxy-7-(2-methoxyethyl)-8,11-dioxo-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-10-hydroxy-7-(2-methoxyethyl)-8,11-dioxo-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide (CID 90468349) is N-[(2,4-difluorophenyl)methyl]-10-hydroxy-7-(2-methoxyethyl)-8,11-dioxo-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-10-hydroxy-7-(2-methoxyethyl)-8,11-dioxo-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-10-hydroxy-7-(2-methoxyethyl)-8,11-dioxo-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide is COCCN1CC2COCc3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-10-hydroxy-7-(2-methoxyethyl)-8,11-dioxo-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide?
The InChIKey is RMSSRRGRYBAINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O6/c1-31-5-4-25-8-13-9-32-10-15-16(18(27)19(28)17(21(25)30)26(13)15)20(29)24-7-11-2-3-12(22)6-14(11)23/h2-3,6,13,28H,4-5,7-10H2,1H3,(H,24,29).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-10-hydroxy-7-(2-methoxyethyl)-8,11-dioxo-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide?
N-[(2,4-difluorophenyl)methyl]-10-hydroxy-7-(2-methoxyethyl)-8,11-dioxo-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide has a molecular weight of 449.41 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-10-hydroxy-7-(2-methoxyethyl)-8,11-dioxo-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide is sourced from PubChem (CID 90468349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).