(6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl)-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone

C30H40FN2O2+ — CID 76819610

IUPAC(6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl)-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone
SMILESCCC(CC)C1CC(c2ccccc2)CCN1C(=O)C1C[NH2+]CC12COCCc1cccc(F)c12
InChIInChI=1S/C30H39FN2O2/c1-3-21(4-2)27-17-24(22-9-6-5-7-10-22)13-15-33(27)29(34)25-18-32-19-30(25)20-35-16-14-23-11-8-12-26(31)28(23)30/h5-12,21,24-25,27,32H,3-4,13-20H2,1-2H3/p+1
InChIKeyKQOHCCBNCPEWLG-UHFFFAOYSA-O
MW479.66 g/mol
LogP4.04
Rot. Bonds5

About (6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl)-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone

(6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl)-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone (PubChem CID 76819610) has the molecular formula C30H40FN2O2+ and a molecular weight of 479.66 g/mol. Its IUPAC name is (6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl)-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl)-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone
PubChem CID76819610
Molecular FormulaC30H40FN2O2+
Molecular Weight479.66 g/mol
Exact Mass479.31
IUPAC Name(6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl)-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone
SMILESCCC(CC)C1CC(c2ccccc2)CCN1C(=O)C1C[NH2+]CC12COCCc1cccc(F)c12
InChIInChI=1S/C30H39FN2O2/c1-3-21(4-2)27-17-24(22-9-6-5-7-10-22)13-15-33(27)29(34)25-18-32-19-30(25)20-35-16-14-23-11-8-12-26(31)28(23)30/h5-12,21,24-25,27,32H,3-4,13-20H2,1-2H3/p+1
InChIKeyKQOHCCBNCPEWLG-UHFFFAOYSA-O
XLogP4.04
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.66
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl)-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl)-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone?
The IUPAC name of (6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl)-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone (CID 76819610) is (6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl)-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for (6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl)-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for (6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl)-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone is CCC(CC)C1CC(c2ccccc2)CCN1C(=O)C1C[NH2+]CC12COCCc1cccc(F)c12.
What is the InChIKey of (6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl)-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone?
The InChIKey is KQOHCCBNCPEWLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H39FN2O2/c1-3-21(4-2)27-17-24(22-9-6-5-7-10-22)13-15-33(27)29(34)25-18-32-19-30(25)20-35-16-14-23-11-8-12-26(31)28(23)30/h5-12,21,24-25,27,32H,3-4,13-20H2,1-2H3/p+1.
What are the key properties of (6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl)-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone?
(6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl)-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone has a molecular weight of 479.66 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl)-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 76819610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).