(10S,15S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-15-methyl-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide

C23H24F2N4O4 — CID 157446817

IUPAC(10S,15S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-15-methyl-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide
SMILESC[C@@]12CCCN1[C@@H]1Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1CC2
InChIInChI=1S/C23H24F2N4O4/c1-23-5-2-7-29(23)17-12-27-11-15(19(30)20(31)18(27)22(33)28(17)8-6-23)21(32)26-10-13-3-4-14(24)9-16(13)25/h3-4,9,11,17,31H,2,5-8,10,12H2,1H3,(H,26,32)/t17-,23+/m1/s1
InChIKeyBSIAFPVFWDZXGF-HXOBKFHXSA-N
MW458.47 g/mol
LogP1.80
Rot. Bonds3

About (10S,15S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-15-methyl-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide

(10S,15S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-15-methyl-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide (PubChem CID 157446817) has the molecular formula C23H24F2N4O4 and a molecular weight of 458.47 g/mol. Its IUPAC name is (10S,15S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-15-methyl-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide.

Molecular Properties

Compound Name(10S,15S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-15-methyl-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide
PubChem CID157446817
Molecular FormulaC23H24F2N4O4
Molecular Weight458.47 g/mol
Exact Mass458.18
IUPAC Name(10S,15S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-15-methyl-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide
SMILESC[C@@]12CCCN1[C@@H]1Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1CC2
InChIInChI=1S/C23H24F2N4O4/c1-23-5-2-7-29(23)17-12-27-11-15(19(30)20(31)18(27)22(33)28(17)8-6-23)21(32)26-10-13-3-4-14(24)9-16(13)25/h3-4,9,11,17,31H,2,5-8,10,12H2,1H3,(H,26,32)/t17-,23+/m1/s1
InChIKeyBSIAFPVFWDZXGF-HXOBKFHXSA-N
XLogP1.80
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (10S,15S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-15-methyl-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide with MolForge

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Related Compounds

(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
(10R)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 130237708
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-7-carboxamide
CID 90245191
(6R)-4-cyclohexyl-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-6-methyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 54713640
(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
(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
(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
(10S,12S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5,11-trioxo-12-propan-2-yl-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 118306402
(10S,12R)-N-[(2,4-difluorophenyl)methyl]-12-ethyl-4-hydroxy-2,5,11-trioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 118306414
(3R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 176520150
(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide sodium salt
CID 67179015
N-[(4-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 146357717

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-15-methyl-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide?
The IUPAC name of (10S,15S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-15-methyl-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide (CID 157446817) is (10S,15S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-15-methyl-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide.
What is the SMILES notation for (10S,15S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-15-methyl-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide?
The canonical SMILES for (10S,15S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-15-methyl-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide is C[C@@]12CCCN1[C@@H]1Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1CC2.
What is the InChIKey of (10S,15S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-15-methyl-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide?
The InChIKey is BSIAFPVFWDZXGF-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H24F2N4O4/c1-23-5-2-7-29(23)17-12-27-11-15(19(30)20(31)18(27)22(33)28(17)8-6-23)21(32)26-10-13-3-4-14(24)9-16(13)25/h3-4,9,11,17,31H,2,5-8,10,12H2,1H3,(H,26,32)/t17-,23+/m1/s1.
What are the key properties of (10S,15S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-15-methyl-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide?
(10S,15S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-15-methyl-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide has a molecular weight of 458.47 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-15-methyl-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide is sourced from PubChem (CID 157446817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).