[(3R)-3-[[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone

C28H31FN2O — CID 142015719

IUPAC[(3R)-3-[[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CC[C@H](CN2CCC(C3=CC=CC(F)C=C3)CC2)C1
InChIInChI=1S/C28H31FN2O/c29-25-8-3-6-22(11-12-25)23-14-16-30(17-15-23)19-21-13-18-31(20-21)28(32)27-10-4-7-24-5-1-2-9-26(24)27/h1-12,21,23,25H,13-20H2/t21-,25?/m1/s1
InChIKeyISJPRPWHEIVSHG-JGKWMGOWSA-N
MW430.57 g/mol
LogP5.40
Rot. Bonds4

About [(3R)-3-[[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone

[(3R)-3-[[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 142015719) has the molecular formula C28H31FN2O and a molecular weight of 430.57 g/mol. Its IUPAC name is [(3R)-3-[[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[(3R)-3-[[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
PubChem CID142015719
Molecular FormulaC28H31FN2O
Molecular Weight430.57 g/mol
Exact Mass430.24
IUPAC Name[(3R)-3-[[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CC[C@H](CN2CCC(C3=CC=CC(F)C=C3)CC2)C1
InChIInChI=1S/C28H31FN2O/c29-25-8-3-6-22(11-12-25)23-14-16-30(17-15-23)19-21-13-18-31(20-21)28(32)27-10-4-7-24-5-1-2-9-26(24)27/h1-12,21,23,25H,13-20H2/t21-,25?/m1/s1
InChIKeyISJPRPWHEIVSHG-JGKWMGOWSA-N
XLogP5.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [(3R)-3-[[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone (CID 142015719) is [(3R)-3-[[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [(3R)-3-[[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [(3R)-3-[[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)N1CC[C@H](CN2CCC(C3=CC=CC(F)C=C3)CC2)C1.
What is the InChIKey of [(3R)-3-[[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is ISJPRPWHEIVSHG-JGKWMGOWSA-N. The full InChI is InChI=1S/C28H31FN2O/c29-25-8-3-6-22(11-12-25)23-14-16-30(17-15-23)19-21-13-18-31(20-21)28(32)27-10-4-7-24-5-1-2-9-26(24)27/h1-12,21,23,25H,13-20H2/t21-,25?/m1/s1.
What are the key properties of [(3R)-3-[[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
[(3R)-3-[[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 430.57 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 142015719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).