(1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide

C23H21F2N5O4 — CID 162085865

IUPAC(1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide
SMILESCc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2Cc4cn(C)nc4C[C@H]3C2)c(F)c1
InChIInChI=1S/C23H21F2N5O4/c1-11-3-16(24)14(17(25)4-11)6-26-22(33)15-10-30-13-5-18-12(7-28(2)27-18)8-29(9-13)23(34)19(30)21(32)20(15)31/h3-4,7,10,13,32H,5-6,8-9H2,1-2H3,(H,26,33)/t13-/m0/s1
InChIKeyUWQBFNKGPDHRDN-ZDUSSCGKSA-N
MW469.45 g/mol
LogP1.56
Rot. Bonds3

About (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide

(1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide (PubChem CID 162085865) has the molecular formula C23H21F2N5O4 and a molecular weight of 469.45 g/mol. Its IUPAC name is (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide
PubChem CID162085865
Molecular FormulaC23H21F2N5O4
Molecular Weight469.45 g/mol
Exact Mass469.16
IUPAC Name(1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide
SMILESCc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2Cc4cn(C)nc4C[C@H]3C2)c(F)c1
InChIInChI=1S/C23H21F2N5O4/c1-11-3-16(24)14(17(25)4-11)6-26-22(33)15-10-30-13-5-18-12(7-28(2)27-18)8-29(9-13)23(34)19(30)21(32)20(15)31/h3-4,7,10,13,32H,5-6,8-9H2,1-2H3,(H,26,33)/t13-/m0/s1
InChIKeyUWQBFNKGPDHRDN-ZDUSSCGKSA-N
XLogP1.56
TPSA109.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide with MolForge

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Related Compounds

(10S)-N-[(2,6-difluoro-4-methylphenyl)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 158293620
(1S,11S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-11-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 158865909
(1S)-6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-14-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),12-tetraene-4-carboxamide
CID 155146145
(10R)-N-[(2,6-difluoro-4-methylphenyl)methyl]-4,5-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide
CID 159078103
(1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-12-fluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide
CID 159132815
(1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-fluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 161435381
5-chloro-N-[(2,6-difluoro-4-methylphenyl)methyl]-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2(7),3,5,12,15-pentaene-13-carboxamide
CID 158936992
(1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11,11-difluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 161435383
(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
4-chloro-N-[(2,6-difluoro-4-methylphenyl)methyl]-13-hydroxy-11,14-dioxo-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide
CID 159991182
(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
(10S)-N-[(3-chloro-2-fluorophenyl)methyl]-5,6-difluoro-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 155145741

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide?
The IUPAC name of (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide (CID 162085865) is (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide.
What is the SMILES notation for (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide?
The canonical SMILES for (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide is Cc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2Cc4cn(C)nc4C[C@H]3C2)c(F)c1.
What is the InChIKey of (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide?
The InChIKey is UWQBFNKGPDHRDN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21F2N5O4/c1-11-3-16(24)14(17(25)4-11)6-26-22(33)15-10-30-13-5-18-12(7-28(2)27-18)8-29(9-13)23(34)19(30)21(32)20(15)31/h3-4,7,10,13,32H,5-6,8-9H2,1-2H3,(H,26,33)/t13-/m0/s1.
What are the key properties of (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide?
(1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide has a molecular weight of 469.45 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide is sourced from PubChem (CID 162085865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).