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

C35H30ClF2N7O2 — CID 157240210

IUPAC(11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;[4-(6-fluoro-2-pyridinyl)phenyl]methanol
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Cl)N2C1=N[C@@H]1CCC[C@@H]12.OCc1ccc(-c2cccc(F)n2)cc1
InChIInChI=1S/C23H20ClFN6O.C12H10FNO/c1-29-22(32)19-20(24)30(28-21(19)31-17-6-2-5-16(17)27-23(29)31)12-13-8-10-14(11-9-13)15-4-3-7-18(25)26-15;13-12-3-1-2-11(14-12)10-6-4-9(8-15)5-7-10/h3-4,7-11,16-17H,2,5-6,12H2,1H3;1-7,15H,8H2/t16-,17+;/m1./s1
InChIKeyAVCUBFCXNNPLMO-PPPUBMIESA-N
MW654.12 g/mol
LogP6.35
Rot. Bonds5

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

(11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;[4-(6-fluoro-2-pyridinyl)phenyl]methanol (PubChem CID 157240210) has the molecular formula C35H30ClF2N7O2 and a molecular weight of 654.12 g/mol. Its IUPAC name is (11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;[4-(6-fluoro-2-pyridinyl)phenyl]methanol.

Molecular Properties

Compound Name(11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;[4-(6-fluoro-2-pyridinyl)phenyl]methanol
PubChem CID157240210
Molecular FormulaC35H30ClF2N7O2
Molecular Weight654.12 g/mol
Exact Mass653.21
IUPAC Name(11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;[4-(6-fluoro-2-pyridinyl)phenyl]methanol
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Cl)N2C1=N[C@@H]1CCC[C@@H]12.OCc1ccc(-c2cccc(F)n2)cc1
InChIInChI=1S/C23H20ClFN6O.C12H10FNO/c1-29-22(32)19-20(24)30(28-21(19)31-17-6-2-5-16(17)27-23(29)31)12-13-8-10-14(11-9-13)15-4-3-7-18(25)26-15;13-12-3-1-2-11(14-12)10-6-4-9(8-15)5-7-10/h3-4,7-11,16-17H,2,5-6,12H2,1H3;1-7,15H,8H2/t16-,17+;/m1./s1
InChIKeyAVCUBFCXNNPLMO-PPPUBMIESA-N
XLogP6.35
TPSA99.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.12
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Related Compounds

(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;ethanol
CID 159145530
(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)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 70267543
4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 77291666
5-chloro-10-ethyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-2,5,9-trien-7-one
CID 123935340
(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;1-hydroxynaphthalene-2-carboxylic acid
CID 72704231
4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 75214763
(11S,15R)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 127027178
(11R,15S)-5-(4-fluorophenoxy)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenoxy-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 157337536
(11R,15S)-5-anilino-11,15-dideuterio-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 167584392
(11R,15S)-5-(N-ethylanilino)-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 163959409
(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-(2-hydroxyanilino)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoate
CID 159167320
(15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 118601872

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;[4-(6-fluoro-2-pyridinyl)phenyl]methanol?
The IUPAC name of (11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;[4-(6-fluoro-2-pyridinyl)phenyl]methanol (CID 157240210) is (11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;[4-(6-fluoro-2-pyridinyl)phenyl]methanol.
What is the SMILES notation for (11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;[4-(6-fluoro-2-pyridinyl)phenyl]methanol?
The canonical SMILES for (11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;[4-(6-fluoro-2-pyridinyl)phenyl]methanol is CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Cl)N2C1=N[C@@H]1CCC[C@@H]12.OCc1ccc(-c2cccc(F)n2)cc1.
What is the InChIKey of (11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;[4-(6-fluoro-2-pyridinyl)phenyl]methanol?
The InChIKey is AVCUBFCXNNPLMO-PPPUBMIESA-N. The full InChI is InChI=1S/C23H20ClFN6O.C12H10FNO/c1-29-22(32)19-20(24)30(28-21(19)31-17-6-2-5-16(17)27-23(29)31)12-13-8-10-14(11-9-13)15-4-3-7-18(25)26-15;13-12-3-1-2-11(14-12)10-6-4-9(8-15)5-7-10/h3-4,7-11,16-17H,2,5-6,12H2,1H3;1-7,15H,8H2/t16-,17+;/m1./s1.
What are the key properties of (11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;[4-(6-fluoro-2-pyridinyl)phenyl]methanol?
(11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;[4-(6-fluoro-2-pyridinyl)phenyl]methanol has a molecular weight of 654.12 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;[4-(6-fluoro-2-pyridinyl)phenyl]methanol is sourced from PubChem (CID 157240210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).