(11R,16S)-5-anilino-4-[[4-(4-fluorophenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one

C31H29FN6O — CID 129120909

IUPAC(11R,16S)-5-anilino-4-[[4-(4-fluorophenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4ccc(F)cc4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C31H29FN6O/c1-36-30(39)27-28(33-24-7-3-2-4-8-24)37(35-29(27)38-26-10-6-5-9-25(26)34-31(36)38)19-20-11-13-21(14-12-20)22-15-17-23(32)18-16-22/h2-4,7-8,11-18,25-26,33H,5-6,9-10,19H2,1H3/t25-,26+/m1/s1
InChIKeyOVVYVDRBJCITSO-FTJBHMTQSA-N
MW520.61 g/mol
LogP6.05
Rot. Bonds5

About (11R,16S)-5-anilino-4-[[4-(4-fluorophenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one

(11R,16S)-5-anilino-4-[[4-(4-fluorophenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one (PubChem CID 129120909) has the molecular formula C31H29FN6O and a molecular weight of 520.61 g/mol. Its IUPAC name is (11R,16S)-5-anilino-4-[[4-(4-fluorophenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name(11R,16S)-5-anilino-4-[[4-(4-fluorophenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one
PubChem CID129120909
Molecular FormulaC31H29FN6O
Molecular Weight520.61 g/mol
Exact Mass520.24
IUPAC Name(11R,16S)-5-anilino-4-[[4-(4-fluorophenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4ccc(F)cc4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C31H29FN6O/c1-36-30(39)27-28(33-24-7-3-2-4-8-24)37(35-29(27)38-26-10-6-5-9-25(26)34-31(36)38)19-20-11-13-21(14-12-20)22-15-17-23(32)18-16-22/h2-4,7-8,11-18,25-26,33H,5-6,9-10,19H2,1H3/t25-,26+/m1/s1
InChIKeyOVVYVDRBJCITSO-FTJBHMTQSA-N
XLogP6.05
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11R,16S)-5-anilino-4-[[4-(4-fluorophenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,16S)-5-anilino-4-[[4-(4-fluorophenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one?
The IUPAC name of (11R,16S)-5-anilino-4-[[4-(4-fluorophenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one (CID 129120909) is (11R,16S)-5-anilino-4-[[4-(4-fluorophenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one.
What is the SMILES notation for (11R,16S)-5-anilino-4-[[4-(4-fluorophenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one?
The canonical SMILES for (11R,16S)-5-anilino-4-[[4-(4-fluorophenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one is CN1C(=O)c2c(nn(Cc3ccc(-c4ccc(F)cc4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCCC[C@@H]12.
What is the InChIKey of (11R,16S)-5-anilino-4-[[4-(4-fluorophenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one?
The InChIKey is OVVYVDRBJCITSO-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H29FN6O/c1-36-30(39)27-28(33-24-7-3-2-4-8-24)37(35-29(27)38-26-10-6-5-9-25(26)34-31(36)38)19-20-11-13-21(14-12-20)22-15-17-23(32)18-16-22/h2-4,7-8,11-18,25-26,33H,5-6,9-10,19H2,1H3/t25-,26+/m1/s1.
What are the key properties of (11R,16S)-5-anilino-4-[[4-(4-fluorophenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one?
(11R,16S)-5-anilino-4-[[4-(4-fluorophenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one has a molecular weight of 520.61 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,16S)-5-anilino-4-[[4-(4-fluorophenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one is sourced from PubChem (CID 129120909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).