(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(1S,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone

C29H36BrFN2O — CID 24984674

IUPAC(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(1S,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3ccc(Br)cc3C2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C29H36BrFN2O/c1-20(2)29(28(34)33-16-12-22-3-6-25(30)17-24(22)19-33)13-9-27(18-29)32-14-10-23(11-15-32)21-4-7-26(31)8-5-21/h3-8,17,20,23,27H,9-16,18-19H2,1-2H3/t27-,29+/m1/s1
InChIKeyCEGMTCWUCYKADJ-PXJZQJOASA-N
MW527.52 g/mol
LogP6.55
Rot. Bonds4

About (7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(1S,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone

(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(1S,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone (PubChem CID 24984674) has the molecular formula C29H36BrFN2O and a molecular weight of 527.52 g/mol. Its IUPAC name is (7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(1S,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone.

Molecular Properties

Compound Name(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(1S,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone
PubChem CID24984674
Molecular FormulaC29H36BrFN2O
Molecular Weight527.52 g/mol
Exact Mass526.20
IUPAC Name(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(1S,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3ccc(Br)cc3C2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C29H36BrFN2O/c1-20(2)29(28(34)33-16-12-22-3-6-25(30)17-24(22)19-33)13-9-27(18-29)32-14-10-23(11-15-32)21-4-7-26(31)8-5-21/h3-8,17,20,23,27H,9-16,18-19H2,1-2H3/t27-,29+/m1/s1
InChIKeyCEGMTCWUCYKADJ-PXJZQJOASA-N
XLogP6.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(1S,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(1S,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone?
The IUPAC name of (7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(1S,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone (CID 24984674) is (7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(1S,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone.
What is the SMILES notation for (7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(1S,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone?
The canonical SMILES for (7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(1S,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone is CC(C)[C@]1(C(=O)N2CCc3ccc(Br)cc3C2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of (7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(1S,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone?
The InChIKey is CEGMTCWUCYKADJ-PXJZQJOASA-N. The full InChI is InChI=1S/C29H36BrFN2O/c1-20(2)29(28(34)33-16-12-22-3-6-25(30)17-24(22)19-33)13-9-27(18-29)32-14-10-23(11-15-32)21-4-7-26(31)8-5-21/h3-8,17,20,23,27H,9-16,18-19H2,1-2H3/t27-,29+/m1/s1.
What are the key properties of (7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(1S,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone?
(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(1S,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone has a molecular weight of 527.52 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(1S,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentyl]methanone is sourced from PubChem (CID 24984674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).