(3aS,9bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile

C19H17FN2O — CID 18715682

IUPAC(3aS,9bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@@H]1CN(Cc3ccc(F)cc3)C[C@H]1CO2
InChIInChI=1S/C19H17FN2O/c20-16-4-1-13(2-5-16)9-22-10-15-12-23-19-6-3-14(8-21)7-17(19)18(15)11-22/h1-7,15,18H,9-12H2/t15-,18+/m0/s1
InChIKeyUVDIFPYXVNSROD-MAUKXSAKSA-N
MW308.36 g/mol
LogP3.31
Rot. Bonds2

About (3aS,9bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile

(3aS,9bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile (PubChem CID 18715682) has the molecular formula C19H17FN2O and a molecular weight of 308.36 g/mol. Its IUPAC name is (3aS,9bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile.

Molecular Properties

Compound Name(3aS,9bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
PubChem CID18715682
Molecular FormulaC19H17FN2O
Molecular Weight308.36 g/mol
Exact Mass308.13
IUPAC Name(3aS,9bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@@H]1CN(Cc3ccc(F)cc3)C[C@H]1CO2
InChIInChI=1S/C19H17FN2O/c20-16-4-1-13(2-5-16)9-22-10-15-12-23-19-6-3-14(8-21)7-17(19)18(15)11-22/h1-7,15,18H,9-12H2/t15-,18+/m0/s1
InChIKeyUVDIFPYXVNSROD-MAUKXSAKSA-N
XLogP3.31
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
The IUPAC name of (3aS,9bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile (CID 18715682) is (3aS,9bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile.
What is the SMILES notation for (3aS,9bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
The canonical SMILES for (3aS,9bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile is N#Cc1ccc2c(c1)[C@@H]1CN(Cc3ccc(F)cc3)C[C@H]1CO2.
What is the InChIKey of (3aS,9bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
The InChIKey is UVDIFPYXVNSROD-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H17FN2O/c20-16-4-1-13(2-5-16)9-22-10-15-12-23-19-6-3-14(8-21)7-17(19)18(15)11-22/h1-7,15,18H,9-12H2/t15-,18+/m0/s1.
What are the key properties of (3aS,9bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
(3aS,9bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile has a molecular weight of 308.36 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile is sourced from PubChem (CID 18715682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).