6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-7-methoxy-10-methyl-2,3,4,4a-tetrahydro-1H-acridine

C22H31FN2O2 — CID 175854717

IUPAC6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-7-methoxy-10-methyl-2,3,4,4a-tetrahydro-1H-acridine
SMILESCOc1cc2c(cc1OCCCN1CC[C@H](F)C1)N(C)C1CCCCC1=C2
InChIInChI=1S/C22H31FN2O2/c1-24-19-7-4-3-6-16(19)12-17-13-21(26-2)22(14-20(17)24)27-11-5-9-25-10-8-18(23)15-25/h12-14,18-19H,3-11,15H2,1-2H3/t18-,19?/m0/s1
InChIKeyQTZCMZPJYBFWDM-OYKVQYDMSA-N
MW374.50 g/mol
LogP4.28
Rot. Bonds6

About 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-7-methoxy-10-methyl-2,3,4,4a-tetrahydro-1H-acridine

6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-7-methoxy-10-methyl-2,3,4,4a-tetrahydro-1H-acridine (PubChem CID 175854717) has the molecular formula C22H31FN2O2 and a molecular weight of 374.50 g/mol. Its IUPAC name is 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-7-methoxy-10-methyl-2,3,4,4a-tetrahydro-1H-acridine.

Molecular Properties

Compound Name6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-7-methoxy-10-methyl-2,3,4,4a-tetrahydro-1H-acridine
PubChem CID175854717
Molecular FormulaC22H31FN2O2
Molecular Weight374.50 g/mol
Exact Mass374.24
IUPAC Name6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-7-methoxy-10-methyl-2,3,4,4a-tetrahydro-1H-acridine
SMILESCOc1cc2c(cc1OCCCN1CC[C@H](F)C1)N(C)C1CCCCC1=C2
InChIInChI=1S/C22H31FN2O2/c1-24-19-7-4-3-6-16(19)12-17-13-21(26-2)22(14-20(17)24)27-11-5-9-25-10-8-18(23)15-25/h12-14,18-19H,3-11,15H2,1-2H3/t18-,19?/m0/s1
InChIKeyQTZCMZPJYBFWDM-OYKVQYDMSA-N
XLogP4.28
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 87801734
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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-7-methoxy-10-methyl-2,3,4,4a-tetrahydro-1H-acridine?
The IUPAC name of 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-7-methoxy-10-methyl-2,3,4,4a-tetrahydro-1H-acridine (CID 175854717) is 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-7-methoxy-10-methyl-2,3,4,4a-tetrahydro-1H-acridine.
What is the SMILES notation for 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-7-methoxy-10-methyl-2,3,4,4a-tetrahydro-1H-acridine?
The canonical SMILES for 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-7-methoxy-10-methyl-2,3,4,4a-tetrahydro-1H-acridine is COc1cc2c(cc1OCCCN1CC[C@H](F)C1)N(C)C1CCCCC1=C2.
What is the InChIKey of 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-7-methoxy-10-methyl-2,3,4,4a-tetrahydro-1H-acridine?
The InChIKey is QTZCMZPJYBFWDM-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H31FN2O2/c1-24-19-7-4-3-6-16(19)12-17-13-21(26-2)22(14-20(17)24)27-11-5-9-25-10-8-18(23)15-25/h12-14,18-19H,3-11,15H2,1-2H3/t18-,19?/m0/s1.
What are the key properties of 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-7-methoxy-10-methyl-2,3,4,4a-tetrahydro-1H-acridine?
6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-7-methoxy-10-methyl-2,3,4,4a-tetrahydro-1H-acridine has a molecular weight of 374.50 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-7-methoxy-10-methyl-2,3,4,4a-tetrahydro-1H-acridine is sourced from PubChem (CID 175854717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).