(11Z,14R)-N-[(2,4-difluorophenyl)methyl]-14-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide;ethane;methane;molecular hydrogen

C31H38F2N4O4 — CID 164590429

IUPAC(11Z,14R)-N-[(2,4-difluorophenyl)methyl]-14-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide;ethane;methane;molecular hydrogen
SMILESC.CC.C[C@@H]1C/C=C\CN2CN1n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O.[H][H]
InChIInChI=1S/C28H26F2N4O4.C2H6.CH4.H2/c1-18-7-5-6-12-32-17-34(18)33-15-22(27(36)31-14-20-10-11-21(29)13-23(20)30)25(35)26(24(33)28(32)37)38-16-19-8-3-2-4-9-19;1-2;;/h2-6,8-11,13,15,18H,7,12,14,16-17H2,1H3,(H,31,36);1-2H3;1H4;1H/b6-5-;;;/t18-;;;/m1.../s1
InChIKeySKBDOPFXXRGLMT-PULTVHTISA-N
MW568.67 g/mol
LogP5.24
Rot. Bonds6

About (11Z,14R)-N-[(2,4-difluorophenyl)methyl]-14-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide;ethane;methane;molecular hydrogen

(11Z,14R)-N-[(2,4-difluorophenyl)methyl]-14-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide;ethane;methane;molecular hydrogen (PubChem CID 164590429) has the molecular formula C31H38F2N4O4 and a molecular weight of 568.67 g/mol. Its IUPAC name is (11Z,14R)-N-[(2,4-difluorophenyl)methyl]-14-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide;ethane;methane;molecular hydrogen.

Molecular Properties

Compound Name(11Z,14R)-N-[(2,4-difluorophenyl)methyl]-14-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide;ethane;methane;molecular hydrogen
PubChem CID164590429
Molecular FormulaC31H38F2N4O4
Molecular Weight568.67 g/mol
Exact Mass568.29
IUPAC Name(11Z,14R)-N-[(2,4-difluorophenyl)methyl]-14-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide;ethane;methane;molecular hydrogen
SMILESC.CC.C[C@@H]1C/C=C\CN2CN1n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O.[H][H]
InChIInChI=1S/C28H26F2N4O4.C2H6.CH4.H2/c1-18-7-5-6-12-32-17-34(18)33-15-22(27(36)31-14-20-10-11-21(29)13-23(20)30)25(35)26(24(33)28(32)37)38-16-19-8-3-2-4-9-19;1-2;;/h2-6,8-11,13,15,18H,7,12,14,16-17H2,1H3,(H,31,36);1-2H3;1H4;1H/b6-5-;;;/t18-;;;/m1.../s1
InChIKeySKBDOPFXXRGLMT-PULTVHTISA-N
XLogP5.24
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (11Z,14R)-N-[(2,4-difluorophenyl)methyl]-14-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide;ethane;methane;molecular hydrogen with MolForge

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Related Compounds

(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
N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-13-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 175768900
N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 163897679
(4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide
CID 163235277
(4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155155441
(3S)-N-[(2,4-difluorophenyl)methyl]-6-methyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67977420
(10S,11R,13R)-10,11,13-trimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 170230888
(10S,11R,12S,13R)-11,12-dihydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164928532
(10S,11S,13R)-11-fluoro-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164928596
(10S,13R)-10,13-dimethyl-5,8,12-trioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164928552
1-but-3-en-2-yl-N-[(2,4-difluorophenyl)methyl]-3-(2-methylbut-3-en-2-yl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 164590529
(5S)-N-[(2,4-difluorophenyl)methyl]-5-methyl-4-(2-methylpropyl)-8,11-dioxo-10-phenylmethoxy-3-sulfanyl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 130426326

Frequently Asked Questions

What is the IUPAC name of (11Z,14R)-N-[(2,4-difluorophenyl)methyl]-14-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide;ethane;methane;molecular hydrogen?
The IUPAC name of (11Z,14R)-N-[(2,4-difluorophenyl)methyl]-14-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide;ethane;methane;molecular hydrogen (CID 164590429) is (11Z,14R)-N-[(2,4-difluorophenyl)methyl]-14-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide;ethane;methane;molecular hydrogen.
What is the SMILES notation for (11Z,14R)-N-[(2,4-difluorophenyl)methyl]-14-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide;ethane;methane;molecular hydrogen?
The canonical SMILES for (11Z,14R)-N-[(2,4-difluorophenyl)methyl]-14-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide;ethane;methane;molecular hydrogen is C.CC.C[C@@H]1C/C=C\CN2CN1n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O.[H][H].
What is the InChIKey of (11Z,14R)-N-[(2,4-difluorophenyl)methyl]-14-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide;ethane;methane;molecular hydrogen?
The InChIKey is SKBDOPFXXRGLMT-PULTVHTISA-N. The full InChI is InChI=1S/C28H26F2N4O4.C2H6.CH4.H2/c1-18-7-5-6-12-32-17-34(18)33-15-22(27(36)31-14-20-10-11-21(29)13-23(20)30)25(35)26(24(33)28(32)37)38-16-19-8-3-2-4-9-19;1-2;;/h2-6,8-11,13,15,18H,7,12,14,16-17H2,1H3,(H,31,36);1-2H3;1H4;1H/b6-5-;;;/t18-;;;/m1.../s1.
What are the key properties of (11Z,14R)-N-[(2,4-difluorophenyl)methyl]-14-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide;ethane;methane;molecular hydrogen?
(11Z,14R)-N-[(2,4-difluorophenyl)methyl]-14-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide;ethane;methane;molecular hydrogen has a molecular weight of 568.67 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z,14R)-N-[(2,4-difluorophenyl)methyl]-14-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide;ethane;methane;molecular hydrogen is sourced from PubChem (CID 164590429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).