1'-[1-(4-fluorophenyl)propan-2-yl]-8-methoxyspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one

C23H27FN2O2 — CID 110235983

IUPAC1'-[1-(4-fluorophenyl)propan-2-yl]-8-methoxyspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESCOc1ccc2c(c1)C(=O)NC1(CC2)CCN(C(C)Cc2ccc(F)cc2)C1
InChIInChI=1S/C23H27FN2O2/c1-16(13-17-3-6-19(24)7-4-17)26-12-11-23(15-26)10-9-18-5-8-20(28-2)14-21(18)22(27)25-23/h3-8,14,16H,9-13,15H2,1-2H3,(H,25,27)
InChIKeyBNBNWBMDHVTXPC-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.59
Rot. Bonds4

About 1'-[1-(4-fluorophenyl)propan-2-yl]-8-methoxyspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one

1'-[1-(4-fluorophenyl)propan-2-yl]-8-methoxyspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (PubChem CID 110235983) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is 1'-[1-(4-fluorophenyl)propan-2-yl]-8-methoxyspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[1-(4-fluorophenyl)propan-2-yl]-8-methoxyspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
PubChem CID110235983
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name1'-[1-(4-fluorophenyl)propan-2-yl]-8-methoxyspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESCOc1ccc2c(c1)C(=O)NC1(CC2)CCN(C(C)Cc2ccc(F)cc2)C1
InChIInChI=1S/C23H27FN2O2/c1-16(13-17-3-6-19(24)7-4-17)26-12-11-23(15-26)10-9-18-5-8-20(28-2)14-21(18)22(27)25-23/h3-8,14,16H,9-13,15H2,1-2H3,(H,25,27)
InChIKeyBNBNWBMDHVTXPC-UHFFFAOYSA-N
XLogP3.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-(4-fluorophenyl)propan-2-yl]-8-methoxyspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[1-(4-fluorophenyl)propan-2-yl]-8-methoxyspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (CID 110235983) is 1'-[1-(4-fluorophenyl)propan-2-yl]-8-methoxyspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[1-(4-fluorophenyl)propan-2-yl]-8-methoxyspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[1-(4-fluorophenyl)propan-2-yl]-8-methoxyspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is COc1ccc2c(c1)C(=O)NC1(CC2)CCN(C(C)Cc2ccc(F)cc2)C1.
What is the InChIKey of 1'-[1-(4-fluorophenyl)propan-2-yl]-8-methoxyspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The InChIKey is BNBNWBMDHVTXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-16(13-17-3-6-19(24)7-4-17)26-12-11-23(15-26)10-9-18-5-8-20(28-2)14-21(18)22(27)25-23/h3-8,14,16H,9-13,15H2,1-2H3,(H,25,27).
What are the key properties of 1'-[1-(4-fluorophenyl)propan-2-yl]-8-methoxyspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
1'-[1-(4-fluorophenyl)propan-2-yl]-8-methoxyspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one has a molecular weight of 382.48 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(4-fluorophenyl)propan-2-yl]-8-methoxyspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 110235983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).