[(1R,3aS,9bS)-3-methyl-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-(4-chlorophenyl)methanone

C19H18ClNO2 — CID 50925442

IUPAC[(1R,3aS,9bS)-3-methyl-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-(4-chlorophenyl)methanone
SMILESCN1C[C@H](C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC[C@H]21
InChIInChI=1S/C19H18ClNO2/c1-21-10-15(19(22)12-6-8-13(20)9-7-12)18-14-4-2-3-5-17(14)23-11-16(18)21/h2-9,15-16,18H,10-11H2,1H3/t15-,16+,18+/m0/s1
InChIKeyJRMUGUICVMPLSH-LZLYRXPVSA-N
MW327.81 g/mol
LogP3.63
Rot. Bonds2

About [(1R,3aS,9bS)-3-methyl-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-(4-chlorophenyl)methanone

[(1R,3aS,9bS)-3-methyl-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-(4-chlorophenyl)methanone (PubChem CID 50925442) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is [(1R,3aS,9bS)-3-methyl-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[(1R,3aS,9bS)-3-methyl-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-(4-chlorophenyl)methanone
PubChem CID50925442
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name[(1R,3aS,9bS)-3-methyl-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-(4-chlorophenyl)methanone
SMILESCN1C[C@H](C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC[C@H]21
InChIInChI=1S/C19H18ClNO2/c1-21-10-15(19(22)12-6-8-13(20)9-7-12)18-14-4-2-3-5-17(14)23-11-16(18)21/h2-9,15-16,18H,10-11H2,1H3/t15-,16+,18+/m0/s1
InChIKeyJRMUGUICVMPLSH-LZLYRXPVSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,9bS)-3-methyl-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [(1R,3aS,9bS)-3-methyl-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-(4-chlorophenyl)methanone (CID 50925442) is [(1R,3aS,9bS)-3-methyl-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [(1R,3aS,9bS)-3-methyl-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [(1R,3aS,9bS)-3-methyl-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-(4-chlorophenyl)methanone is CN1C[C@H](C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC[C@H]21.
What is the InChIKey of [(1R,3aS,9bS)-3-methyl-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is JRMUGUICVMPLSH-LZLYRXPVSA-N. The full InChI is InChI=1S/C19H18ClNO2/c1-21-10-15(19(22)12-6-8-13(20)9-7-12)18-14-4-2-3-5-17(14)23-11-16(18)21/h2-9,15-16,18H,10-11H2,1H3/t15-,16+,18+/m0/s1.
What are the key properties of [(1R,3aS,9bS)-3-methyl-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-(4-chlorophenyl)methanone?
[(1R,3aS,9bS)-3-methyl-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 327.81 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,9bS)-3-methyl-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 50925442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).