(1S,2R,3aR)-1-(adamantane-1-carbonyl)-7-chloro-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C31H27ClFN3O — CID 40905191

IUPAC(1S,2R,3aR)-1-(adamantane-1-carbonyl)-7-chloro-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](c2ccc(F)cc2)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccc(Cl)cc3C=C[C@@H]21
InChIInChI=1S/C31H27ClFN3O/c32-23-4-7-25-22(12-23)3-8-26-31(16-34,17-35)27(21-1-5-24(33)6-2-21)28(36(25)26)29(37)30-13-18-9-19(14-30)11-20(10-18)15-30/h1-8,12,18-20,26-28H,9-11,13-15H2/t18?,19?,20?,26-,27+,28+,30?/m1/s1
InChIKeyVAZDHWAZPIYUOX-MVWQYYOUSA-N
MW512.03 g/mol
LogP6.67
Rot. Bonds3

About (1S,2R,3aR)-1-(adamantane-1-carbonyl)-7-chloro-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

(1S,2R,3aR)-1-(adamantane-1-carbonyl)-7-chloro-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 40905191) has the molecular formula C31H27ClFN3O and a molecular weight of 512.03 g/mol. Its IUPAC name is (1S,2R,3aR)-1-(adamantane-1-carbonyl)-7-chloro-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1S,2R,3aR)-1-(adamantane-1-carbonyl)-7-chloro-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID40905191
Molecular FormulaC31H27ClFN3O
Molecular Weight512.03 g/mol
Exact Mass511.18
IUPAC Name(1S,2R,3aR)-1-(adamantane-1-carbonyl)-7-chloro-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](c2ccc(F)cc2)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccc(Cl)cc3C=C[C@@H]21
InChIInChI=1S/C31H27ClFN3O/c32-23-4-7-25-22(12-23)3-8-26-31(16-34,17-35)27(21-1-5-24(33)6-2-21)28(36(25)26)29(37)30-13-18-9-19(14-30)11-20(10-18)15-30/h1-8,12,18-20,26-28H,9-11,13-15H2/t18?,19?,20?,26-,27+,28+,30?/m1/s1
InChIKeyVAZDHWAZPIYUOX-MVWQYYOUSA-N
XLogP6.67
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.03
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(adamantane-1-carbonyl)-7-bromo-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3336210
(1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5284685
1-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3582692
1-(adamantane-1-carbonyl)-2-(4-ethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 56698498
1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3125649
(1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 40618014
(1S,2S,3aS)-1-benzoyl-7-chloro-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7039556
(1S,2S,3aR)-1-acetyl-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5285731
1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 4918368
(1R,2R,3aR)-1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 98381364
(1R,2S,3aR)-1-(adamantane-1-carbonyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 98893699
1-(adamantane-1-carbonyl)-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5028793

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aR)-1-(adamantane-1-carbonyl)-7-chloro-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of (1S,2R,3aR)-1-(adamantane-1-carbonyl)-7-chloro-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 40905191) is (1S,2R,3aR)-1-(adamantane-1-carbonyl)-7-chloro-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for (1S,2R,3aR)-1-(adamantane-1-carbonyl)-7-chloro-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for (1S,2R,3aR)-1-(adamantane-1-carbonyl)-7-chloro-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is N#CC1(C#N)[C@@H](c2ccc(F)cc2)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccc(Cl)cc3C=C[C@@H]21.
What is the InChIKey of (1S,2R,3aR)-1-(adamantane-1-carbonyl)-7-chloro-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is VAZDHWAZPIYUOX-MVWQYYOUSA-N. The full InChI is InChI=1S/C31H27ClFN3O/c32-23-4-7-25-22(12-23)3-8-26-31(16-34,17-35)27(21-1-5-24(33)6-2-21)28(36(25)26)29(37)30-13-18-9-19(14-30)11-20(10-18)15-30/h1-8,12,18-20,26-28H,9-11,13-15H2/t18?,19?,20?,26-,27+,28+,30?/m1/s1.
What are the key properties of (1S,2R,3aR)-1-(adamantane-1-carbonyl)-7-chloro-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
(1S,2R,3aR)-1-(adamantane-1-carbonyl)-7-chloro-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 512.03 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aR)-1-(adamantane-1-carbonyl)-7-chloro-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 40905191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).