(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C29H23FN4O — CID 149050859

IUPAC(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4cccc(F)c4)nn3-c3ccnc4ccccc34)CC[C@H]12
InChIInChI=1S/C29H23FN4O/c1-17-23-11-10-22-26(18-6-5-7-20(30)14-18)33-34(25-12-13-32-24-9-4-3-8-21(24)25)28(22)29(23,2)15-19(16-31)27(17)35/h3-9,12-15,17,23H,10-11H2,1-2H3/t17-,23-,29-/m1/s1
InChIKeyQJUISEZDYCTUQL-QZZDXIJXSA-N
MW462.53 g/mol
LogP5.72
Rot. Bonds2

About (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 149050859) has the molecular formula C29H23FN4O and a molecular weight of 462.53 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID149050859
Molecular FormulaC29H23FN4O
Molecular Weight462.53 g/mol
Exact Mass462.19
IUPAC Name(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4cccc(F)c4)nn3-c3ccnc4ccccc34)CC[C@H]12
InChIInChI=1S/C29H23FN4O/c1-17-23-11-10-22-26(18-6-5-7-20(30)14-18)33-34(25-12-13-32-24-9-4-3-8-21(24)25)28(22)29(23,2)15-19(16-31)27(17)35/h3-9,12-15,17,23H,10-11H2,1-2H3/t17-,23-,29-/m1/s1
InChIKeyQJUISEZDYCTUQL-QZZDXIJXSA-N
XLogP5.72
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-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-7-oxo-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 149050859) is (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4cccc(F)c4)nn3-c3ccnc4ccccc34)CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is QJUISEZDYCTUQL-QZZDXIJXSA-N. The full InChI is InChI=1S/C29H23FN4O/c1-17-23-11-10-22-26(18-6-5-7-20(30)14-18)33-34(25-12-13-32-24-9-4-3-8-21(24)25)28(22)29(23,2)15-19(16-31)27(17)35/h3-9,12-15,17,23H,10-11H2,1-2H3/t17-,23-,29-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 462.53 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 149050859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).