N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10,16-dimethyl-5,8-dioxo-1,2,9,12,14-pentazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),13-tetraene-4-carboxamide

C22H20F2N6O4 — CID 164928508

IUPACN-[(2,4-difluorophenyl)methyl]-6-hydroxy-10,16-dimethyl-5,8-dioxo-1,2,9,12,14-pentazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),13-tetraene-4-carboxamide
SMILESCC1c2[nH]cnc2C(C)N2CN1C(=O)c1c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn12
InChIInChI=1S/C22H20F2N6O4/c1-10-16-17(27-8-26-16)11(2)30-9-28(10)22(34)18-20(32)19(31)14(7-29(18)30)21(33)25-6-12-3-4-13(23)5-15(12)24/h3-5,7-8,10-11,32H,6,9H2,1-2H3,(H,25,33)(H,26,27)
InChIKeyBYTUMSYNNVGFGV-UHFFFAOYSA-N
MW470.44 g/mol
LogP1.67
Rot. Bonds3

About N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10,16-dimethyl-5,8-dioxo-1,2,9,12,14-pentazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),13-tetraene-4-carboxamide

N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10,16-dimethyl-5,8-dioxo-1,2,9,12,14-pentazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),13-tetraene-4-carboxamide (PubChem CID 164928508) has the molecular formula C22H20F2N6O4 and a molecular weight of 470.44 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10,16-dimethyl-5,8-dioxo-1,2,9,12,14-pentazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),13-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-6-hydroxy-10,16-dimethyl-5,8-dioxo-1,2,9,12,14-pentazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),13-tetraene-4-carboxamide
PubChem CID164928508
Molecular FormulaC22H20F2N6O4
Molecular Weight470.44 g/mol
Exact Mass470.15
IUPAC NameN-[(2,4-difluorophenyl)methyl]-6-hydroxy-10,16-dimethyl-5,8-dioxo-1,2,9,12,14-pentazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),13-tetraene-4-carboxamide
SMILESCC1c2[nH]cnc2C(C)N2CN1C(=O)c1c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn12
InChIInChI=1S/C22H20F2N6O4/c1-10-16-17(27-8-26-16)11(2)30-9-28(10)22(34)18-20(32)19(31)14(7-29(18)30)21(33)25-6-12-3-4-13(23)5-15(12)24/h3-5,7-8,10-11,32H,6,9H2,1-2H3,(H,25,33)(H,26,27)
InChIKeyBYTUMSYNNVGFGV-UHFFFAOYSA-N
XLogP1.67
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10,16-dimethyl-5,8-dioxo-1,2,9,12,14-pentazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),13-tetraene-4-carboxamide with MolForge

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Related Compounds

(10R,13R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 164590685
N-[(2,4-difluorophenyl)methyl]-11,11-difluoro-6-hydroxy-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164928594
(7S)-N-[(2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-5,1'-cyclobutane]-13-carboxamide
CID 149163825
(10R,13S)-6-butoxy-N-[(2,4-difluorophenyl)methyl]-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 169025908
(10S,13S)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164590340
N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-1',2,3'-trimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 118183429
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
(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
(10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 170308740
(10S,11S,13S)-6-butoxy-N-[(2,4-difluorophenyl)methyl]-11-fluoro-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 169025897
(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
(3S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-4-methyl-7-methylidene-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 163981218

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10,16-dimethyl-5,8-dioxo-1,2,9,12,14-pentazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),13-tetraene-4-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10,16-dimethyl-5,8-dioxo-1,2,9,12,14-pentazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),13-tetraene-4-carboxamide (CID 164928508) is N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10,16-dimethyl-5,8-dioxo-1,2,9,12,14-pentazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),13-tetraene-4-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10,16-dimethyl-5,8-dioxo-1,2,9,12,14-pentazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),13-tetraene-4-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10,16-dimethyl-5,8-dioxo-1,2,9,12,14-pentazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),13-tetraene-4-carboxamide is CC1c2[nH]cnc2C(C)N2CN1C(=O)c1c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn12.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10,16-dimethyl-5,8-dioxo-1,2,9,12,14-pentazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),13-tetraene-4-carboxamide?
The InChIKey is BYTUMSYNNVGFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O4/c1-10-16-17(27-8-26-16)11(2)30-9-28(10)22(34)18-20(32)19(31)14(7-29(18)30)21(33)25-6-12-3-4-13(23)5-15(12)24/h3-5,7-8,10-11,32H,6,9H2,1-2H3,(H,25,33)(H,26,27).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10,16-dimethyl-5,8-dioxo-1,2,9,12,14-pentazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),13-tetraene-4-carboxamide?
N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10,16-dimethyl-5,8-dioxo-1,2,9,12,14-pentazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),13-tetraene-4-carboxamide has a molecular weight of 470.44 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10,16-dimethyl-5,8-dioxo-1,2,9,12,14-pentazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),13-tetraene-4-carboxamide is sourced from PubChem (CID 164928508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).