(3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole

C19H20ClN — CID 3045392

IUPAC(3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole
SMILESCN1C[C@@H]2Cc3ccc(Cl)cc3[C@@H](c3ccccc3)[C@@H]2C1
InChIInChI=1S/C19H20ClN/c1-21-11-15-9-14-7-8-16(20)10-17(14)19(18(15)12-21)13-5-3-2-4-6-13/h2-8,10,15,18-19H,9,11-12H2,1H3/t15-,18+,19+/m0/s1
InChIKeyZHKXDUQRKZQCQV-KFKAGJAMSA-N
MW297.83 g/mol
LogP4.21
Rot. Bonds1

About (3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole

(3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole (PubChem CID 3045392) has the molecular formula C19H20ClN and a molecular weight of 297.83 g/mol. Its IUPAC name is (3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole.

Molecular Properties

Compound Name(3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole
PubChem CID3045392
Molecular FormulaC19H20ClN
Molecular Weight297.83 g/mol
Exact Mass297.13
IUPAC Name(3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole
SMILESCN1C[C@@H]2Cc3ccc(Cl)cc3[C@@H](c3ccccc3)[C@@H]2C1
InChIInChI=1S/C19H20ClN/c1-21-11-15-9-14-7-8-16(20)10-17(14)19(18(15)12-21)13-5-3-2-4-6-13/h2-8,10,15,18-19H,9,11-12H2,1H3/t15-,18+,19+/m0/s1
InChIKeyZHKXDUQRKZQCQV-KFKAGJAMSA-N
XLogP4.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole?
The IUPAC name of (3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole (CID 3045392) is (3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole.
What is the SMILES notation for (3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole?
The canonical SMILES for (3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole is CN1C[C@@H]2Cc3ccc(Cl)cc3[C@@H](c3ccccc3)[C@@H]2C1.
What is the InChIKey of (3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole?
The InChIKey is ZHKXDUQRKZQCQV-KFKAGJAMSA-N. The full InChI is InChI=1S/C19H20ClN/c1-21-11-15-9-14-7-8-16(20)10-17(14)19(18(15)12-21)13-5-3-2-4-6-13/h2-8,10,15,18-19H,9,11-12H2,1H3/t15-,18+,19+/m0/s1.
What are the key properties of (3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole?
(3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole has a molecular weight of 297.83 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole is sourced from PubChem (CID 3045392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).