(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C29H28FN5O2 — CID 153375688

IUPAC(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(N5CCOCC5)c4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C29H28FN5O2/c1-18-23-6-7-24-27(29(23,2)16-20(17-31)26(18)36)33-28(35(24)22-5-3-4-21(30)15-22)19-8-9-32-25(14-19)34-10-12-37-13-11-34/h3-5,8-9,14-16,18,23H,6-7,10-13H2,1-2H3/t18-,23-,29-/m1/s1
InChIKeyDXIAXORTMQWJOD-WPGLZZBSSA-N
MW497.57 g/mol
LogP4.40
Rot. Bonds3

About (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 153375688) has the molecular formula C29H28FN5O2 and a molecular weight of 497.57 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID153375688
Molecular FormulaC29H28FN5O2
Molecular Weight497.57 g/mol
Exact Mass497.22
IUPAC Name(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(N5CCOCC5)c4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C29H28FN5O2/c1-18-23-6-7-24-27(29(23,2)16-20(17-31)26(18)36)33-28(35(24)22-5-3-4-21(30)15-22)19-8-9-32-25(14-19)34-10-12-37-13-11-34/h3-5,8-9,14-16,18,23H,6-7,10-13H2,1-2H3/t18-,23-,29-/m1/s1
InChIKeyDXIAXORTMQWJOD-WPGLZZBSSA-N
XLogP4.40
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-7-oxo-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-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 153375688) is (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(N5CCOCC5)c4)n(-c4cccc(F)c4)c3CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is DXIAXORTMQWJOD-WPGLZZBSSA-N. The full InChI is InChI=1S/C29H28FN5O2/c1-18-23-6-7-24-27(29(23,2)16-20(17-31)26(18)36)33-28(35(24)22-5-3-4-21(30)15-22)19-8-9-32-25(14-19)34-10-12-37-13-11-34/h3-5,8-9,14-16,18,23H,6-7,10-13H2,1-2H3/t18-,23-,29-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 497.57 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 153375688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).