1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl-[1-(4-chlorophenyl)cyclopropyl]methanone

C22H22ClNO — CID 11544850

IUPAC1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl-[1-(4-chlorophenyl)cyclopropyl]methanone
SMILESO=C(N1CC2CCc3ccccc3C2C1)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H22ClNO/c23-18-9-7-17(8-10-18)22(11-12-22)21(25)24-13-16-6-5-15-3-1-2-4-19(15)20(16)14-24/h1-4,7-10,16,20H,5-6,11-14H2
InChIKeyZJYOGHBDGQAUID-UHFFFAOYSA-N
MW351.88 g/mol
LogP4.56
Rot. Bonds2

About 1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl-[1-(4-chlorophenyl)cyclopropyl]methanone

1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl-[1-(4-chlorophenyl)cyclopropyl]methanone (PubChem CID 11544850) has the molecular formula C22H22ClNO and a molecular weight of 351.88 g/mol. Its IUPAC name is 1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl-[1-(4-chlorophenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl-[1-(4-chlorophenyl)cyclopropyl]methanone
PubChem CID11544850
Molecular FormulaC22H22ClNO
Molecular Weight351.88 g/mol
Exact Mass351.14
IUPAC Name1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl-[1-(4-chlorophenyl)cyclopropyl]methanone
SMILESO=C(N1CC2CCc3ccccc3C2C1)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H22ClNO/c23-18-9-7-17(8-10-18)22(11-12-22)21(25)24-13-16-6-5-15-3-1-2-4-19(15)20(16)14-24/h1-4,7-10,16,20H,5-6,11-14H2
InChIKeyZJYOGHBDGQAUID-UHFFFAOYSA-N
XLogP4.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl-[1-(4-chlorophenyl)cyclopropyl]methanone?
The IUPAC name of 1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl-[1-(4-chlorophenyl)cyclopropyl]methanone (CID 11544850) is 1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl-[1-(4-chlorophenyl)cyclopropyl]methanone.
What is the SMILES notation for 1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl-[1-(4-chlorophenyl)cyclopropyl]methanone?
The canonical SMILES for 1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl-[1-(4-chlorophenyl)cyclopropyl]methanone is O=C(N1CC2CCc3ccccc3C2C1)C1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl-[1-(4-chlorophenyl)cyclopropyl]methanone?
The InChIKey is ZJYOGHBDGQAUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO/c23-18-9-7-17(8-10-18)22(11-12-22)21(25)24-13-16-6-5-15-3-1-2-4-19(15)20(16)14-24/h1-4,7-10,16,20H,5-6,11-14H2.
What are the key properties of 1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl-[1-(4-chlorophenyl)cyclopropyl]methanone?
1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl-[1-(4-chlorophenyl)cyclopropyl]methanone has a molecular weight of 351.88 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl-[1-(4-chlorophenyl)cyclopropyl]methanone is sourced from PubChem (CID 11544850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).