(11R,15S)-4-[[4-(2-fluoro-3-methyl-3,4-dihydropyridin-6-yl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C30H30FN7O2 — CID 143817812

IUPAC(11R,15S)-4-[[4-(2-fluoro-3-methyl-3,4-dihydropyridin-6-yl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCC1CC=C(c2ccc(Cn3nc4c(c3Nc3ccccc3O)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)N=C1F
InChIInChI=1S/C30H30FN7O2/c1-17-10-15-20(32-26(17)31)19-13-11-18(12-14-19)16-37-27(33-22-6-3-4-9-24(22)39)25-28(35-37)38-23-8-5-7-21(23)34-30(38)36(2)29(25)40/h3-4,6,9,11-15,17,21,23,33,39H,5,7-8,10,16H2,1-2H3/t17?,21-,23+/m1/s1
InChIKeyFKVOQHSBDUETOL-WMLFEXBASA-N
MW539.62 g/mol
LogP5.31
Rot. Bonds5

About (11R,15S)-4-[[4-(2-fluoro-3-methyl-3,4-dihydropyridin-6-yl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

(11R,15S)-4-[[4-(2-fluoro-3-methyl-3,4-dihydropyridin-6-yl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 143817812) has the molecular formula C30H30FN7O2 and a molecular weight of 539.62 g/mol. Its IUPAC name is (11R,15S)-4-[[4-(2-fluoro-3-methyl-3,4-dihydropyridin-6-yl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-4-[[4-(2-fluoro-3-methyl-3,4-dihydropyridin-6-yl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID143817812
Molecular FormulaC30H30FN7O2
Molecular Weight539.62 g/mol
Exact Mass539.24
IUPAC Name(11R,15S)-4-[[4-(2-fluoro-3-methyl-3,4-dihydropyridin-6-yl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCC1CC=C(c2ccc(Cn3nc4c(c3Nc3ccccc3O)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)N=C1F
InChIInChI=1S/C30H30FN7O2/c1-17-10-15-20(32-26(17)31)19-13-11-18(12-14-19)16-37-27(33-22-6-3-4-9-24(22)39)25-28(35-37)38-23-8-5-7-21(23)34-30(38)36(2)29(25)40/h3-4,6,9,11-15,17,21,23,33,39H,5,7-8,10,16H2,1-2H3/t17?,21-,23+/m1/s1
InChIKeyFKVOQHSBDUETOL-WMLFEXBASA-N
XLogP5.31
TPSA98.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (11R,15S)-4-[[4-(2-fluoro-3-methyl-3,4-dihydropyridin-6-yl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-4-[[4-(2-fluoro-3-methyl-3,4-dihydropyridin-6-yl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The IUPAC name of (11R,15S)-4-[[4-(2-fluoro-3-methyl-3,4-dihydropyridin-6-yl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 143817812) is (11R,15S)-4-[[4-(2-fluoro-3-methyl-3,4-dihydropyridin-6-yl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.
What is the SMILES notation for (11R,15S)-4-[[4-(2-fluoro-3-methyl-3,4-dihydropyridin-6-yl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The canonical SMILES for (11R,15S)-4-[[4-(2-fluoro-3-methyl-3,4-dihydropyridin-6-yl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CC1CC=C(c2ccc(Cn3nc4c(c3Nc3ccccc3O)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)N=C1F.
What is the InChIKey of (11R,15S)-4-[[4-(2-fluoro-3-methyl-3,4-dihydropyridin-6-yl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is FKVOQHSBDUETOL-WMLFEXBASA-N. The full InChI is InChI=1S/C30H30FN7O2/c1-17-10-15-20(32-26(17)31)19-13-11-18(12-14-19)16-37-27(33-22-6-3-4-9-24(22)39)25-28(35-37)38-23-8-5-7-21(23)34-30(38)36(2)29(25)40/h3-4,6,9,11-15,17,21,23,33,39H,5,7-8,10,16H2,1-2H3/t17?,21-,23+/m1/s1.
What are the key properties of (11R,15S)-4-[[4-(2-fluoro-3-methyl-3,4-dihydropyridin-6-yl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
(11R,15S)-4-[[4-(2-fluoro-3-methyl-3,4-dihydropyridin-6-yl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 539.62 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-4-[[4-(2-fluoro-3-methyl-3,4-dihydropyridin-6-yl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 143817812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).