(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-bis(5-methyl-2-propan-2-ylcyclohexyl)-7-oxo-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C48H56FN5O — CID 162467502

IUPAC(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-bis(5-methyl-2-propan-2-ylcyclohexyl)-7-oxo-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCC1CCC(C(C)C)C([C@H]2C(=O)C(C#N)=C[C@@]3(C4CC(C)CCC4C(C)C)c4nc(-c5cccc(-c6cncnc6)c5)n(-c5cccc(F)c5)c4CC[C@H]23)C1
InChIInChI=1S/C48H56FN5O/c1-28(2)38-15-13-30(5)19-40(38)44-41-17-18-43-46(48(41,23-34(24-50)45(44)55)42-20-31(6)14-16-39(42)29(3)4)53-47(54(43)37-12-8-11-36(49)22-37)33-10-7-9-32(21-33)35-25-51-27-52-26-35/h7-12,21-23,25-31,38-42,44H,13-20H2,1-6H3/t30?,31?,38?,39?,40?,41-,42?,44-,48-/m1/s1
InChIKeyOXBGAXRGQTUSLM-FWNWYORBSA-N
MW738.01 g/mol
LogP11.00
Rot. Bonds7

About (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-bis(5-methyl-2-propan-2-ylcyclohexyl)-7-oxo-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-bis(5-methyl-2-propan-2-ylcyclohexyl)-7-oxo-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 162467502) has the molecular formula C48H56FN5O and a molecular weight of 738.01 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-bis(5-methyl-2-propan-2-ylcyclohexyl)-7-oxo-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-bis(5-methyl-2-propan-2-ylcyclohexyl)-7-oxo-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID162467502
Molecular FormulaC48H56FN5O
Molecular Weight738.01 g/mol
Exact Mass737.45
IUPAC Name(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-bis(5-methyl-2-propan-2-ylcyclohexyl)-7-oxo-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCC1CCC(C(C)C)C([C@H]2C(=O)C(C#N)=C[C@@]3(C4CC(C)CCC4C(C)C)c4nc(-c5cccc(-c6cncnc6)c5)n(-c5cccc(F)c5)c4CC[C@H]23)C1
InChIInChI=1S/C48H56FN5O/c1-28(2)38-15-13-30(5)19-40(38)44-41-17-18-43-46(48(41,23-34(24-50)45(44)55)42-20-31(6)14-16-39(42)29(3)4)53-47(54(43)37-12-8-11-36(49)22-37)33-10-7-9-32(21-33)35-25-51-27-52-26-35/h7-12,21-23,25-31,38-42,44H,13-20H2,1-6H3/t30?,31?,38?,39?,40?,41-,42?,44-,48-/m1/s1
InChIKeyOXBGAXRGQTUSLM-FWNWYORBSA-N
XLogP11.00
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.01
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-bis(5-methyl-2-propan-2-ylcyclohexyl)-7-oxo-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-bis(5-methyl-2-propan-2-ylcyclohexyl)-7-oxo-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-bis(5-methyl-2-propan-2-ylcyclohexyl)-7-oxo-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 162467502) is (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-bis(5-methyl-2-propan-2-ylcyclohexyl)-7-oxo-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-bis(5-methyl-2-propan-2-ylcyclohexyl)-7-oxo-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-bis(5-methyl-2-propan-2-ylcyclohexyl)-7-oxo-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is CC1CCC(C(C)C)C([C@H]2C(=O)C(C#N)=C[C@@]3(C4CC(C)CCC4C(C)C)c4nc(-c5cccc(-c6cncnc6)c5)n(-c5cccc(F)c5)c4CC[C@H]23)C1.
What is the InChIKey of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-bis(5-methyl-2-propan-2-ylcyclohexyl)-7-oxo-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is OXBGAXRGQTUSLM-FWNWYORBSA-N. The full InChI is InChI=1S/C48H56FN5O/c1-28(2)38-15-13-30(5)19-40(38)44-41-17-18-43-46(48(41,23-34(24-50)45(44)55)42-20-31(6)14-16-39(42)29(3)4)53-47(54(43)37-12-8-11-36(49)22-37)33-10-7-9-32(21-33)35-25-51-27-52-26-35/h7-12,21-23,25-31,38-42,44H,13-20H2,1-6H3/t30?,31?,38?,39?,40?,41-,42?,44-,48-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-bis(5-methyl-2-propan-2-ylcyclohexyl)-7-oxo-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-bis(5-methyl-2-propan-2-ylcyclohexyl)-7-oxo-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 738.01 g/mol, XLogP of 11.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-bis(5-methyl-2-propan-2-ylcyclohexyl)-7-oxo-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 162467502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).