[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone

C30H29F2N3O2 — CID 69207299

IUPAC[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCc2ccccc2C1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C30H29F2N3O2/c31-23-7-5-22(6-8-23)30(36)35-18-13-20-3-1-2-4-25(20)27(35)14-17-34-15-11-21(12-16-34)29-26-10-9-24(32)19-28(26)37-33-29/h1-10,19,21,27H,11-18H2
InChIKeySYRSPKAWBOIFMI-UHFFFAOYSA-N
MW501.58 g/mol
LogP6.12
Rot. Bonds5

About [1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone

[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone (PubChem CID 69207299) has the molecular formula C30H29F2N3O2 and a molecular weight of 501.58 g/mol. Its IUPAC name is [1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
PubChem CID69207299
Molecular FormulaC30H29F2N3O2
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCc2ccccc2C1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C30H29F2N3O2/c31-23-7-5-22(6-8-23)30(36)35-18-13-20-3-1-2-4-25(20)27(35)14-17-34-15-11-21(12-16-34)29-26-10-9-24(32)19-28(26)37-33-29/h1-10,19,21,27H,11-18H2
InChIKeySYRSPKAWBOIFMI-UHFFFAOYSA-N
XLogP6.12
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)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 [1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone (CID 69207299) is [1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCc2ccccc2C1CCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of [1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is SYRSPKAWBOIFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O2/c31-23-7-5-22(6-8-23)30(36)35-18-13-20-3-1-2-4-25(20)27(35)14-17-34-15-11-21(12-16-34)29-26-10-9-24(32)19-28(26)37-33-29/h1-10,19,21,27H,11-18H2.
What are the key properties of [1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone?
[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 501.58 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 69207299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).